tert-butyl 4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propanoylamino]ethylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoate;tert-butyl 4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoate;tert-butyl 4-[[(2S)-5-(carbamoylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]benzoate;(2S)-5-(carbamoylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid

C128H163N21O28 — CID 157112010

IUPACtert-butyl 4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propanoylamino]ethylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoate;tert-butyl 4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoate;tert-butyl 4-[[(2S)-5-(carbamoylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]benzoate;(2S)-5-(carbamoylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid
SMILESCC(C)(C)OC(=O)c1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1.CC(C)[C@H](NCCNC(=O)CCOCCNC(=O)CCN1C(=O)C=CC1=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(C(=O)OC(C)(C)C)cc1.CC(C)[C@H](NCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(C(=O)OC(C)(C)C)cc1.NC(=O)NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C39H50N6O7.C36H54N8O10.C32H36N4O6.C21H23N3O5/c1-24(2)33(41-21-22-43-38(50)51-23-31-29-13-8-6-11-27(29)28-12-7-9-14-30(28)31)35(47)45-32(15-10-20-42-37(40)49)34(46)44-26-18-16-25(17-19-26)36(48)52-39(3,4)5;1-23(2)31(40-18-17-38-28(46)15-21-53-22-19-39-27(45)14-20-44-29(47)12-13-30(44)48)33(50)43-26(7-6-16-41-35(37)52)32(49)42-25-10-8-24(9-11-25)34(51)54-36(3,4)5;1-32(2,3)42-29(38)20-14-16-21(17-15-20)35-28(37)27(13-8-18-34-30(33)39)36-31(40)41-19-26-24-11-6-4-9-22(24)23-10-5-7-12-25(23)26;22-20(27)23-11-5-10-18(19(25)26)24-21(28)29-12-17-15-8-3-1-6-13(15)14-7-2-4-9-16(14)17/h6-9,11-14,16-19,24,31-33,41H,10,15,20-23H2,1-5H3,(H,43,50)(H,44,46)(H,45,47)(H3,40,42,49);8-13,23,26,31,40H,6-7,14-22H2,1-5H3,(H,38,46)(H,39,45)(H,42,49)(H,43,50)(H3,37,41,52);4-7,9-12,14-17,26-27H,8,13,18-19H2,1-3H3,(H,35,37)(H,36,40)(H3,33,34,39);1-4,6-9,17-18H,5,10-12H2,(H,24,28)(H,25,26)(H3,22,23,27)/t32-,33-;26-,31-;27-;18-/m0000/s1
InChIKeyAGYRLCLAVDUHBB-PSTYYOOVSA-N
MW2443.83 g/mol
LogP12.11
Rot. Bonds57

About tert-butyl 4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propanoylamino]ethylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoate;tert-butyl 4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoate;tert-butyl 4-[[(2S)-5-(carbamoylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]benzoate;(2S)-5-(carbamoylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid

tert-butyl 4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propanoylamino]ethylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoate;tert-butyl 4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoate;tert-butyl 4-[[(2S)-5-(carbamoylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]benzoate;(2S)-5-(carbamoylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid (PubChem CID 157112010) has the molecular formula C128H163N21O28 and a molecular weight of 2443.83 g/mol. Its IUPAC name is tert-butyl 4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propanoylamino]ethylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoate;tert-butyl 4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoate;tert-butyl 4-[[(2S)-5-(carbamoylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]benzoate;(2S)-5-(carbamoylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid.

Molecular Properties

Compound Nametert-butyl 4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propanoylamino]ethylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoate;tert-butyl 4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoate;tert-butyl 4-[[(2S)-5-(carbamoylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]benzoate;(2S)-5-(carbamoylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid
PubChem CID157112010
Molecular FormulaC128H163N21O28
Molecular Weight2443.83 g/mol
Exact Mass2442.20
IUPAC Nametert-butyl 4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propanoylamino]ethylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoate;tert-butyl 4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoate;tert-butyl 4-[[(2S)-5-(carbamoylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]benzoate;(2S)-5-(carbamoylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid
SMILESCC(C)(C)OC(=O)c1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1.CC(C)[C@H](NCCNC(=O)CCOCCNC(=O)CCN1C(=O)C=CC1=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(C(=O)OC(C)(C)C)cc1.CC(C)[C@H](NCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(C(=O)OC(C)(C)C)cc1.NC(=O)NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C39H50N6O7.C36H54N8O10.C32H36N4O6.C21H23N3O5/c1-24(2)33(41-21-22-43-38(50)51-23-31-29-13-8-6-11-27(29)28-12-7-9-14-30(28)31)35(47)45-32(15-10-20-42-37(40)49)34(46)44-26-18-16-25(17-19-26)36(48)52-39(3,4)5;1-23(2)31(40-18-17-38-28(46)15-21-53-22-19-39-27(45)14-20-44-29(47)12-13-30(44)48)33(50)43-26(7-6-16-41-35(37)52)32(49)42-25-10-8-24(9-11-25)34(51)54-36(3,4)5;1-32(2,3)42-29(38)20-14-16-21(17-15-20)35-28(37)27(13-8-18-34-30(33)39)36-31(40)41-19-26-24-11-6-4-9-22(24)23-10-5-7-12-25(23)26;22-20(27)23-11-5-10-18(19(25)26)24-21(28)29-12-17-15-8-3-1-6-13(15)14-7-2-4-9-16(14)17/h6-9,11-14,16-19,24,31-33,41H,10,15,20-23H2,1-5H3,(H,43,50)(H,44,46)(H,45,47)(H3,40,42,49);8-13,23,26,31,40H,6-7,14-22H2,1-5H3,(H,38,46)(H,39,45)(H,42,49)(H,43,50)(H3,37,41,52);4-7,9-12,14-17,26-27H,8,13,18-19H2,1-3H3,(H,35,37)(H,36,40)(H3,33,34,39);1-4,6-9,17-18H,5,10-12H2,(H,24,28)(H,25,26)(H3,22,23,27)/t32-,33-;26-,31-;27-;18-/m0000/s1
InChIKeyAGYRLCLAVDUHBB-PSTYYOOVSA-N
XLogP12.11
TPSA726.04 Ų
H-Bond Donors21
H-Bond Acceptors29
Rotatable Bonds57
Heavy Atoms177
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002443.83
LogP ≤ 512.11
H-Bond Donors ≤ 521
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propanoylamino]ethylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoate;tert-butyl 4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoate;tert-butyl 4-[[(2S)-5-(carbamoylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]benzoate;(2S)-5-(carbamoylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propanoylamino]ethylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoate
CID 59841869
tert-butyl 4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-5-(carbamoylamino)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]pentanoyl]amino]pentanoyl]amino]benzoate
CID 59365052
tert-butyl (4S)-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoate
CID 176671628
(2S)-6-[[(2S)-2,5-bis[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentanoyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 171569386
(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-N-[4-(hydroxymethyl)phenyl]pentanamide
CID 129280705
(2S)-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 171541580
2-[[2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 134608611
tert-butyl N-[2-[2-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]ethoxy]ethyl]carbamate
CID 134511153
[4-[[5-(carbamoylamino)-2-[[2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2-methylpropanoate
CID 146327661
tert-butyl 4-[[(2S)-2-[[(2S)-2-(2-aminoethylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]benzoate
CID 125496426
(2S)-5-(carbamoylamino)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoic acid
CID 70824543
(4S)-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2-methylprop-2-enoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid
CID 163250572

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propanoylamino]ethylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoate;tert-butyl 4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoate;tert-butyl 4-[[(2S)-5-(carbamoylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]benzoate;(2S)-5-(carbamoylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid?
The IUPAC name of tert-butyl 4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propanoylamino]ethylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoate;tert-butyl 4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoate;tert-butyl 4-[[(2S)-5-(carbamoylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]benzoate;(2S)-5-(carbamoylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid (CID 157112010) is tert-butyl 4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propanoylamino]ethylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoate;tert-butyl 4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoate;tert-butyl 4-[[(2S)-5-(carbamoylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]benzoate;(2S)-5-(carbamoylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid.
What is the SMILES notation for tert-butyl 4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propanoylamino]ethylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoate;tert-butyl 4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoate;tert-butyl 4-[[(2S)-5-(carbamoylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]benzoate;(2S)-5-(carbamoylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid?
The canonical SMILES for tert-butyl 4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propanoylamino]ethylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoate;tert-butyl 4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoate;tert-butyl 4-[[(2S)-5-(carbamoylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]benzoate;(2S)-5-(carbamoylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid is CC(C)(C)OC(=O)c1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1.CC(C)[C@H](NCCNC(=O)CCOCCNC(=O)CCN1C(=O)C=CC1=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(C(=O)OC(C)(C)C)cc1.CC(C)[C@H](NCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(C(=O)OC(C)(C)C)cc1.NC(=O)NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.
What is the InChIKey of tert-butyl 4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propanoylamino]ethylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoate;tert-butyl 4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoate;tert-butyl 4-[[(2S)-5-(carbamoylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]benzoate;(2S)-5-(carbamoylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid?
The InChIKey is AGYRLCLAVDUHBB-PSTYYOOVSA-N. The full InChI is InChI=1S/C39H50N6O7.C36H54N8O10.C32H36N4O6.C21H23N3O5/c1-24(2)33(41-21-22-43-38(50)51-23-31-29-13-8-6-11-27(29)28-12-7-9-14-30(28)31)35(47)45-32(15-10-20-42-37(40)49)34(46)44-26-18-16-25(17-19-26)36(48)52-39(3,4)5;1-23(2)31(40-18-17-38-28(46)15-21-53-22-19-39-27(45)14-20-44-29(47)12-13-30(44)48)33(50)43-26(7-6-16-41-35(37)52)32(49)42-25-10-8-24(9-11-25)34(51)54-36(3,4)5;1-32(2,3)42-29(38)20-14-16-21(17-15-20)35-28(37)27(13-8-18-34-30(33)39)36-31(40)41-19-26-24-11-6-4-9-22(24)23-10-5-7-12-25(23)26;22-20(27)23-11-5-10-18(19(25)26)24-21(28)29-12-17-15-8-3-1-6-13(15)14-7-2-4-9-16(14)17/h6-9,11-14,16-19,24,31-33,41H,10,15,20-23H2,1-5H3,(H,43,50)(H,44,46)(H,45,47)(H3,40,42,49);8-13,23,26,31,40H,6-7,14-22H2,1-5H3,(H,38,46)(H,39,45)(H,42,49)(H,43,50)(H3,37,41,52);4-7,9-12,14-17,26-27H,8,13,18-19H2,1-3H3,(H,35,37)(H,36,40)(H3,33,34,39);1-4,6-9,17-18H,5,10-12H2,(H,24,28)(H,25,26)(H3,22,23,27)/t32-,33-;26-,31-;27-;18-/m0000/s1.
What are the key properties of tert-butyl 4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propanoylamino]ethylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoate;tert-butyl 4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoate;tert-butyl 4-[[(2S)-5-(carbamoylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]benzoate;(2S)-5-(carbamoylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid?
tert-butyl 4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propanoylamino]ethylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoate;tert-butyl 4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoate;tert-butyl 4-[[(2S)-5-(carbamoylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]benzoate;(2S)-5-(carbamoylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid has a molecular weight of 2443.83 g/mol, XLogP of 12.11, 57 rotatable bonds, 21 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propanoylamino]ethylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoate;tert-butyl 4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoate;tert-butyl 4-[[(2S)-5-(carbamoylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]benzoate;(2S)-5-(carbamoylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid is sourced from PubChem (CID 157112010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).