2-aminoethyl 3-amino-1-[(2R)-6-amino-2-[[(2S,5R)-5-[[(2R)-2-amino-3-phenylpropanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]hexanoyl]pyrrolidine-3-carboxylate;(1-benzyl-3-methylpyrrolidine-3-carbonyl)oxidanium;tert-butyl N-(2-hydroxyethyl)carbamate;deuterio(fluoro)methane;methane;(2R)-2-[[(2S,5R)-5-[[(2R)-2-methyl-3-phenylpropanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 1-benzyl-3-methylpyrrolidine-3-carboxylate;2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 3-methyl-1-[(2R)-2-[[(2S,5R)-5-[[(2R)-2-methyl-3-phenylpropanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]pyrrolidine-3-carboxylate;2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 3-methylpyrrolidine-3-carboxylate

C180H279FN21O36+ — CID 157109713

IUPAC2-aminoethyl 3-amino-1-[(2R)-6-amino-2-[[(2S,5R)-5-[[(2R)-2-amino-3-phenylpropanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]hexanoyl]pyrrolidine-3-carboxylate;(1-benzyl-3-methylpyrrolidine-3-carbonyl)oxidanium;tert-butyl N-(2-hydroxyethyl)carbamate;deuterio(fluoro)methane;methane;(2R)-2-[[(2S,5R)-5-[[(2R)-2-methyl-3-phenylpropanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 1-benzyl-3-methylpyrrolidine-3-carboxylate;2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 3-methyl-1-[(2R)-2-[[(2S,5R)-5-[[(2R)-2-methyl-3-phenylpropanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]pyrrolidine-3-carboxylate;2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 3-methylpyrrolidine-3-carboxylate
SMILESC.CC(C)(C)OC(=O)NCCO.CC(C)(C)OC(=O)NCCOC(=O)C1(C)CCN(Cc2ccccc2)C1.CC(C)(C)OC(=O)NCCOC(=O)C1(C)CCNC1.CC(C)C[C@@H](CC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](C)Cc1ccccc1)C(=O)N[C@H](CCCCNC(=O)OC(C)(C)C)C(=O)N1CCC(C)(C(=O)OCCNC(=O)OC(C)(C)C)C1.CC(C)C[C@@H](CC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](C)Cc1ccccc1)C(=O)N[C@H](CCCCNC(=O)OC(C)(C)C)C(=O)O.CC(C)C[C@@H](CC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1CCC(N)(C(=O)OCCN)C1.CC1(C(=O)[OH2+])CCN(Cc2ccccc2)C1.[2H]CF
InChIInChI=1S/C50H75N5O10.C38H57N7O6.C37H53N3O7.C20H30N2O4.C13H24N2O4.C13H17NO2.C7H15NO3.CH3F.CH4/c1-34(2)29-38(32-41(56)40(31-37-21-15-12-16-22-37)54-42(57)35(3)30-36-19-13-11-14-20-36)43(58)53-39(23-17-18-25-51-46(61)64-48(4,5)6)44(59)55-27-24-50(10,33-55)45(60)63-28-26-52-47(62)65-49(7,8)9;1-26(2)21-29(34(47)43-31(15-9-10-17-39)36(49)45-19-16-38(42,25-45)37(50)51-20-18-40)24-33(46)32(23-28-13-7-4-8-14-28)44-35(48)30(41)22-27-11-5-3-6-12-27;1-25(2)21-29(34(43)39-30(35(44)45)19-13-14-20-38-36(46)47-37(4,5)6)24-32(41)31(23-28-17-11-8-12-18-28)40-33(42)26(3)22-27-15-9-7-10-16-27;1-19(2,3)26-18(24)21-11-13-25-17(23)20(4)10-12-22(15-20)14-16-8-6-5-7-9-16;1-12(2,3)19-11(17)15-7-8-18-10(16)13(4)5-6-14-9-13;1-13(12(15)16)7-8-14(10-13)9-11-5-3-2-4-6-11;1-7(2,3)11-6(10)8-4-5-9;1-2;/h11-16,19-22,34-35,38-40H,17-18,23-33H2,1-10H3,(H,51,61)(H,52,62)(H,53,58)(H,54,57);3-8,11-14,26,29-32H,9-10,15-25,39-42H2,1-2H3,(H,43,47)(H,44,48);7-12,15-18,25-26,29-31H,13-14,19-24H2,1-6H3,(H,38,46)(H,39,43)(H,40,42)(H,44,45);5-9H,10-15H2,1-4H3,(H,21,24);14H,5-9H2,1-4H3,(H,15,17);2-6H,7-10H2,1H3,(H,15,16);9H,4-5H2,1-3H3,(H,8,10);1H3;1H4/p+1/t35-,38+,39-,40-,50?;29-,30+,31+,32+,38?;26-,29+,30-,31-;;;;;;/m101....../s1/i;;;;;;;1D;
InChIKeyAGRZUTRNPHPEIU-BIPAXRKBSA-O
MW3333.33 g/mol
LogP20.03
Rot. Bonds78

About 2-aminoethyl 3-amino-1-[(2R)-6-amino-2-[[(2S,5R)-5-[[(2R)-2-amino-3-phenylpropanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]hexanoyl]pyrrolidine-3-carboxylate;(1-benzyl-3-methylpyrrolidine-3-carbonyl)oxidanium;tert-butyl N-(2-hydroxyethyl)carbamate;deuterio(fluoro)methane;methane;(2R)-2-[[(2S,5R)-5-[[(2R)-2-methyl-3-phenylpropanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 1-benzyl-3-methylpyrrolidine-3-carboxylate;2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 3-methyl-1-[(2R)-2-[[(2S,5R)-5-[[(2R)-2-methyl-3-phenylpropanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]pyrrolidine-3-carboxylate;2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 3-methylpyrrolidine-3-carboxylate

2-aminoethyl 3-amino-1-[(2R)-6-amino-2-[[(2S,5R)-5-[[(2R)-2-amino-3-phenylpropanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]hexanoyl]pyrrolidine-3-carboxylate;(1-benzyl-3-methylpyrrolidine-3-carbonyl)oxidanium;tert-butyl N-(2-hydroxyethyl)carbamate;deuterio(fluoro)methane;methane;(2R)-2-[[(2S,5R)-5-[[(2R)-2-methyl-3-phenylpropanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 1-benzyl-3-methylpyrrolidine-3-carboxylate;2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 3-methyl-1-[(2R)-2-[[(2S,5R)-5-[[(2R)-2-methyl-3-phenylpropanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]pyrrolidine-3-carboxylate;2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 3-methylpyrrolidine-3-carboxylate (PubChem CID 157109713) has the molecular formula C180H279FN21O36+ and a molecular weight of 3333.33 g/mol. Its IUPAC name is 2-aminoethyl 3-amino-1-[(2R)-6-amino-2-[[(2S,5R)-5-[[(2R)-2-amino-3-phenylpropanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]hexanoyl]pyrrolidine-3-carboxylate;(1-benzyl-3-methylpyrrolidine-3-carbonyl)oxidanium;tert-butyl N-(2-hydroxyethyl)carbamate;deuterio(fluoro)methane;methane;(2R)-2-[[(2S,5R)-5-[[(2R)-2-methyl-3-phenylpropanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 1-benzyl-3-methylpyrrolidine-3-carboxylate;2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 3-methyl-1-[(2R)-2-[[(2S,5R)-5-[[(2R)-2-methyl-3-phenylpropanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]pyrrolidine-3-carboxylate;2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 3-methylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Name2-aminoethyl 3-amino-1-[(2R)-6-amino-2-[[(2S,5R)-5-[[(2R)-2-amino-3-phenylpropanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]hexanoyl]pyrrolidine-3-carboxylate;(1-benzyl-3-methylpyrrolidine-3-carbonyl)oxidanium;tert-butyl N-(2-hydroxyethyl)carbamate;deuterio(fluoro)methane;methane;(2R)-2-[[(2S,5R)-5-[[(2R)-2-methyl-3-phenylpropanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 1-benzyl-3-methylpyrrolidine-3-carboxylate;2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 3-methyl-1-[(2R)-2-[[(2S,5R)-5-[[(2R)-2-methyl-3-phenylpropanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]pyrrolidine-3-carboxylate;2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 3-methylpyrrolidine-3-carboxylate
PubChem CID157109713
Molecular FormulaC180H279FN21O36+
Molecular Weight3333.33 g/mol
Exact Mass3331.07
IUPAC Name2-aminoethyl 3-amino-1-[(2R)-6-amino-2-[[(2S,5R)-5-[[(2R)-2-amino-3-phenylpropanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]hexanoyl]pyrrolidine-3-carboxylate;(1-benzyl-3-methylpyrrolidine-3-carbonyl)oxidanium;tert-butyl N-(2-hydroxyethyl)carbamate;deuterio(fluoro)methane;methane;(2R)-2-[[(2S,5R)-5-[[(2R)-2-methyl-3-phenylpropanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 1-benzyl-3-methylpyrrolidine-3-carboxylate;2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 3-methyl-1-[(2R)-2-[[(2S,5R)-5-[[(2R)-2-methyl-3-phenylpropanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]pyrrolidine-3-carboxylate;2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 3-methylpyrrolidine-3-carboxylate
SMILESC.CC(C)(C)OC(=O)NCCO.CC(C)(C)OC(=O)NCCOC(=O)C1(C)CCN(Cc2ccccc2)C1.CC(C)(C)OC(=O)NCCOC(=O)C1(C)CCNC1.CC(C)C[C@@H](CC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](C)Cc1ccccc1)C(=O)N[C@H](CCCCNC(=O)OC(C)(C)C)C(=O)N1CCC(C)(C(=O)OCCNC(=O)OC(C)(C)C)C1.CC(C)C[C@@H](CC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](C)Cc1ccccc1)C(=O)N[C@H](CCCCNC(=O)OC(C)(C)C)C(=O)O.CC(C)C[C@@H](CC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1CCC(N)(C(=O)OCCN)C1.CC1(C(=O)[OH2+])CCN(Cc2ccccc2)C1.[2H]CF
InChIInChI=1S/C50H75N5O10.C38H57N7O6.C37H53N3O7.C20H30N2O4.C13H24N2O4.C13H17NO2.C7H15NO3.CH3F.CH4/c1-34(2)29-38(32-41(56)40(31-37-21-15-12-16-22-37)54-42(57)35(3)30-36-19-13-11-14-20-36)43(58)53-39(23-17-18-25-51-46(61)64-48(4,5)6)44(59)55-27-24-50(10,33-55)45(60)63-28-26-52-47(62)65-49(7,8)9;1-26(2)21-29(34(47)43-31(15-9-10-17-39)36(49)45-19-16-38(42,25-45)37(50)51-20-18-40)24-33(46)32(23-28-13-7-4-8-14-28)44-35(48)30(41)22-27-11-5-3-6-12-27;1-25(2)21-29(34(43)39-30(35(44)45)19-13-14-20-38-36(46)47-37(4,5)6)24-32(41)31(23-28-17-11-8-12-18-28)40-33(42)26(3)22-27-15-9-7-10-16-27;1-19(2,3)26-18(24)21-11-13-25-17(23)20(4)10-12-22(15-20)14-16-8-6-5-7-9-16;1-12(2,3)19-11(17)15-7-8-18-10(16)13(4)5-6-14-9-13;1-13(12(15)16)7-8-14(10-13)9-11-5-3-2-4-6-11;1-7(2,3)11-6(10)8-4-5-9;1-2;/h11-16,19-22,34-35,38-40H,17-18,23-33H2,1-10H3,(H,51,61)(H,52,62)(H,53,58)(H,54,57);3-8,11-14,26,29-32H,9-10,15-25,39-42H2,1-2H3,(H,43,47)(H,44,48);7-12,15-18,25-26,29-31H,13-14,19-24H2,1-6H3,(H,38,46)(H,39,43)(H,40,42)(H,44,45);5-9H,10-15H2,1-4H3,(H,21,24);14H,5-9H2,1-4H3,(H,15,17);2-6H,7-10H2,1H3,(H,15,16);9H,4-5H2,1-3H3,(H,8,10);1H3;1H4/p+1/t35-,38+,39-,40-,50?;29-,30+,31+,32+,38?;26-,29+,30-,31-;;;;;;/m101....../s1/i;;;;;;;1D;
InChIKeyAGRZUTRNPHPEIU-BIPAXRKBSA-O
XLogP20.03
TPSA821.70 Ų
H-Bond Donors19
H-Bond Acceptors41
Rotatable Bonds78
Heavy Atoms238
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003333.33
LogP ≤ 520.03
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1041

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Analyze 2-aminoethyl 3-amino-1-[(2R)-6-amino-2-[[(2S,5R)-5-[[(2R)-2-amino-3-phenylpropanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]hexanoyl]pyrrolidine-3-carboxylate;(1-benzyl-3-methylpyrrolidine-3-carbonyl)oxidanium;tert-butyl N-(2-hydroxyethyl)carbamate;deuterio(fluoro)methane;methane;(2R)-2-[[(2S,5R)-5-[[(2R)-2-methyl-3-phenylpropanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 1-benzyl-3-methylpyrrolidine-3-carboxylate;2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 3-methyl-1-[(2R)-2-[[(2S,5R)-5-[[(2R)-2-methyl-3-phenylpropanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]pyrrolidine-3-carboxylate;2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 3-methylpyrrolidine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-aminoethyl 3-amino-1-[(2R)-6-amino-2-[[(2S,5R)-5-[[(2R)-2-amino-3-phenylpropanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]hexanoyl]pyrrolidine-3-carboxylate;(1-benzyl-3-methylpyrrolidine-3-carbonyl)oxidanium;tert-butyl N-(2-hydroxyethyl)carbamate;deuterio(fluoro)methane;methane;(2R)-2-[[(2S,5R)-5-[[(2R)-2-methyl-3-phenylpropanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 1-benzyl-3-methylpyrrolidine-3-carboxylate;2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 3-methyl-1-[(2R)-2-[[(2S,5R)-5-[[(2R)-2-methyl-3-phenylpropanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]pyrrolidine-3-carboxylate;2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 3-methylpyrrolidine-3-carboxylate?
The IUPAC name of 2-aminoethyl 3-amino-1-[(2R)-6-amino-2-[[(2S,5R)-5-[[(2R)-2-amino-3-phenylpropanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]hexanoyl]pyrrolidine-3-carboxylate;(1-benzyl-3-methylpyrrolidine-3-carbonyl)oxidanium;tert-butyl N-(2-hydroxyethyl)carbamate;deuterio(fluoro)methane;methane;(2R)-2-[[(2S,5R)-5-[[(2R)-2-methyl-3-phenylpropanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 1-benzyl-3-methylpyrrolidine-3-carboxylate;2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 3-methyl-1-[(2R)-2-[[(2S,5R)-5-[[(2R)-2-methyl-3-phenylpropanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]pyrrolidine-3-carboxylate;2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 3-methylpyrrolidine-3-carboxylate (CID 157109713) is 2-aminoethyl 3-amino-1-[(2R)-6-amino-2-[[(2S,5R)-5-[[(2R)-2-amino-3-phenylpropanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]hexanoyl]pyrrolidine-3-carboxylate;(1-benzyl-3-methylpyrrolidine-3-carbonyl)oxidanium;tert-butyl N-(2-hydroxyethyl)carbamate;deuterio(fluoro)methane;methane;(2R)-2-[[(2S,5R)-5-[[(2R)-2-methyl-3-phenylpropanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 1-benzyl-3-methylpyrrolidine-3-carboxylate;2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 3-methyl-1-[(2R)-2-[[(2S,5R)-5-[[(2R)-2-methyl-3-phenylpropanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]pyrrolidine-3-carboxylate;2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 3-methylpyrrolidine-3-carboxylate.
What is the SMILES notation for 2-aminoethyl 3-amino-1-[(2R)-6-amino-2-[[(2S,5R)-5-[[(2R)-2-amino-3-phenylpropanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]hexanoyl]pyrrolidine-3-carboxylate;(1-benzyl-3-methylpyrrolidine-3-carbonyl)oxidanium;tert-butyl N-(2-hydroxyethyl)carbamate;deuterio(fluoro)methane;methane;(2R)-2-[[(2S,5R)-5-[[(2R)-2-methyl-3-phenylpropanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 1-benzyl-3-methylpyrrolidine-3-carboxylate;2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 3-methyl-1-[(2R)-2-[[(2S,5R)-5-[[(2R)-2-methyl-3-phenylpropanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]pyrrolidine-3-carboxylate;2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 3-methylpyrrolidine-3-carboxylate?
The canonical SMILES for 2-aminoethyl 3-amino-1-[(2R)-6-amino-2-[[(2S,5R)-5-[[(2R)-2-amino-3-phenylpropanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]hexanoyl]pyrrolidine-3-carboxylate;(1-benzyl-3-methylpyrrolidine-3-carbonyl)oxidanium;tert-butyl N-(2-hydroxyethyl)carbamate;deuterio(fluoro)methane;methane;(2R)-2-[[(2S,5R)-5-[[(2R)-2-methyl-3-phenylpropanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 1-benzyl-3-methylpyrrolidine-3-carboxylate;2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 3-methyl-1-[(2R)-2-[[(2S,5R)-5-[[(2R)-2-methyl-3-phenylpropanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]pyrrolidine-3-carboxylate;2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 3-methylpyrrolidine-3-carboxylate is C.CC(C)(C)OC(=O)NCCO.CC(C)(C)OC(=O)NCCOC(=O)C1(C)CCN(Cc2ccccc2)C1.CC(C)(C)OC(=O)NCCOC(=O)C1(C)CCNC1.CC(C)C[C@@H](CC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](C)Cc1ccccc1)C(=O)N[C@H](CCCCNC(=O)OC(C)(C)C)C(=O)N1CCC(C)(C(=O)OCCNC(=O)OC(C)(C)C)C1.CC(C)C[C@@H](CC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](C)Cc1ccccc1)C(=O)N[C@H](CCCCNC(=O)OC(C)(C)C)C(=O)O.CC(C)C[C@@H](CC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1CCC(N)(C(=O)OCCN)C1.CC1(C(=O)[OH2+])CCN(Cc2ccccc2)C1.[2H]CF.
What is the InChIKey of 2-aminoethyl 3-amino-1-[(2R)-6-amino-2-[[(2S,5R)-5-[[(2R)-2-amino-3-phenylpropanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]hexanoyl]pyrrolidine-3-carboxylate;(1-benzyl-3-methylpyrrolidine-3-carbonyl)oxidanium;tert-butyl N-(2-hydroxyethyl)carbamate;deuterio(fluoro)methane;methane;(2R)-2-[[(2S,5R)-5-[[(2R)-2-methyl-3-phenylpropanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 1-benzyl-3-methylpyrrolidine-3-carboxylate;2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 3-methyl-1-[(2R)-2-[[(2S,5R)-5-[[(2R)-2-methyl-3-phenylpropanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]pyrrolidine-3-carboxylate;2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 3-methylpyrrolidine-3-carboxylate?
The InChIKey is AGRZUTRNPHPEIU-BIPAXRKBSA-O. The full InChI is InChI=1S/C50H75N5O10.C38H57N7O6.C37H53N3O7.C20H30N2O4.C13H24N2O4.C13H17NO2.C7H15NO3.CH3F.CH4/c1-34(2)29-38(32-41(56)40(31-37-21-15-12-16-22-37)54-42(57)35(3)30-36-19-13-11-14-20-36)43(58)53-39(23-17-18-25-51-46(61)64-48(4,5)6)44(59)55-27-24-50(10,33-55)45(60)63-28-26-52-47(62)65-49(7,8)9;1-26(2)21-29(34(47)43-31(15-9-10-17-39)36(49)45-19-16-38(42,25-45)37(50)51-20-18-40)24-33(46)32(23-28-13-7-4-8-14-28)44-35(48)30(41)22-27-11-5-3-6-12-27;1-25(2)21-29(34(43)39-30(35(44)45)19-13-14-20-38-36(46)47-37(4,5)6)24-32(41)31(23-28-17-11-8-12-18-28)40-33(42)26(3)22-27-15-9-7-10-16-27;1-19(2,3)26-18(24)21-11-13-25-17(23)20(4)10-12-22(15-20)14-16-8-6-5-7-9-16;1-12(2,3)19-11(17)15-7-8-18-10(16)13(4)5-6-14-9-13;1-13(12(15)16)7-8-14(10-13)9-11-5-3-2-4-6-11;1-7(2,3)11-6(10)8-4-5-9;1-2;/h11-16,19-22,34-35,38-40H,17-18,23-33H2,1-10H3,(H,51,61)(H,52,62)(H,53,58)(H,54,57);3-8,11-14,26,29-32H,9-10,15-25,39-42H2,1-2H3,(H,43,47)(H,44,48);7-12,15-18,25-26,29-31H,13-14,19-24H2,1-6H3,(H,38,46)(H,39,43)(H,40,42)(H,44,45);5-9H,10-15H2,1-4H3,(H,21,24);14H,5-9H2,1-4H3,(H,15,17);2-6H,7-10H2,1H3,(H,15,16);9H,4-5H2,1-3H3,(H,8,10);1H3;1H4/p+1/t35-,38+,39-,40-,50?;29-,30+,31+,32+,38?;26-,29+,30-,31-;;;;;;/m101....../s1/i;;;;;;;1D;.
What are the key properties of 2-aminoethyl 3-amino-1-[(2R)-6-amino-2-[[(2S,5R)-5-[[(2R)-2-amino-3-phenylpropanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]hexanoyl]pyrrolidine-3-carboxylate;(1-benzyl-3-methylpyrrolidine-3-carbonyl)oxidanium;tert-butyl N-(2-hydroxyethyl)carbamate;deuterio(fluoro)methane;methane;(2R)-2-[[(2S,5R)-5-[[(2R)-2-methyl-3-phenylpropanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 1-benzyl-3-methylpyrrolidine-3-carboxylate;2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 3-methyl-1-[(2R)-2-[[(2S,5R)-5-[[(2R)-2-methyl-3-phenylpropanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]pyrrolidine-3-carboxylate;2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 3-methylpyrrolidine-3-carboxylate?
2-aminoethyl 3-amino-1-[(2R)-6-amino-2-[[(2S,5R)-5-[[(2R)-2-amino-3-phenylpropanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]hexanoyl]pyrrolidine-3-carboxylate;(1-benzyl-3-methylpyrrolidine-3-carbonyl)oxidanium;tert-butyl N-(2-hydroxyethyl)carbamate;deuterio(fluoro)methane;methane;(2R)-2-[[(2S,5R)-5-[[(2R)-2-methyl-3-phenylpropanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 1-benzyl-3-methylpyrrolidine-3-carboxylate;2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 3-methyl-1-[(2R)-2-[[(2S,5R)-5-[[(2R)-2-methyl-3-phenylpropanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]pyrrolidine-3-carboxylate;2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 3-methylpyrrolidine-3-carboxylate has a molecular weight of 3333.33 g/mol, XLogP of 20.03, 78 rotatable bonds, 19 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethyl 3-amino-1-[(2R)-6-amino-2-[[(2S,5R)-5-[[(2R)-2-amino-3-phenylpropanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]hexanoyl]pyrrolidine-3-carboxylate;(1-benzyl-3-methylpyrrolidine-3-carbonyl)oxidanium;tert-butyl N-(2-hydroxyethyl)carbamate;deuterio(fluoro)methane;methane;(2R)-2-[[(2S,5R)-5-[[(2R)-2-methyl-3-phenylpropanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 1-benzyl-3-methylpyrrolidine-3-carboxylate;2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 3-methyl-1-[(2R)-2-[[(2S,5R)-5-[[(2R)-2-methyl-3-phenylpropanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]pyrrolidine-3-carboxylate;2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 3-methylpyrrolidine-3-carboxylate is sourced from PubChem (CID 157109713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).