(2S,4R)-1-[(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-12-benzyl-15-[(4-chlorophenyl)methyl]-5,8,11,14,17-pentaoxo-9-propan-2-yl-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-(ethylamino)-1-oxopentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide

C47H67ClN12O10S — CID 118476359

IUPAC(2S,4R)-1-[(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-12-benzyl-15-[(4-chlorophenyl)methyl]-5,8,11,14,17-pentaoxo-9-propan-2-yl-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-(ethylamino)-1-oxopentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide
SMILESCCNC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CSCCCC(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N1
InChIInChI=1S/C47H67ClN12O10S/c1-4-52-40(64)31(12-8-18-53-47(50)51)55-44(68)36-22-30(61)24-60(36)46(70)35-25-71-19-9-13-38(63)54-32(21-28-14-16-29(48)17-15-28)41(65)56-33(20-27-10-6-5-7-11-27)43(67)59-39(26(2)3)45(69)57-34(23-37(49)62)42(66)58-35/h5-7,10-11,14-17,26,30-36,39,61H,4,8-9,12-13,18-25H2,1-3H3,(H2,49,62)(H,52,64)(H,54,63)(H,55,68)(H,56,65)(H,57,69)(H,58,66)(H,59,67)(H4,50,51,53)/t30-,31-,32+,33+,34+,35+,36+,39+/m1/s1
InChIKeyOGRNRYXKGMIVFZ-SKGYAMTKSA-N
MW1027.65 g/mol
LogP-1.76
Rot. Bonds16

About (2S,4R)-1-[(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-12-benzyl-15-[(4-chlorophenyl)methyl]-5,8,11,14,17-pentaoxo-9-propan-2-yl-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-(ethylamino)-1-oxopentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide

(2S,4R)-1-[(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-12-benzyl-15-[(4-chlorophenyl)methyl]-5,8,11,14,17-pentaoxo-9-propan-2-yl-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-(ethylamino)-1-oxopentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 118476359) has the molecular formula C47H67ClN12O10S and a molecular weight of 1027.65 g/mol. Its IUPAC name is (2S,4R)-1-[(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-12-benzyl-15-[(4-chlorophenyl)methyl]-5,8,11,14,17-pentaoxo-9-propan-2-yl-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-(ethylamino)-1-oxopentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-12-benzyl-15-[(4-chlorophenyl)methyl]-5,8,11,14,17-pentaoxo-9-propan-2-yl-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-(ethylamino)-1-oxopentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide
PubChem CID118476359
Molecular FormulaC47H67ClN12O10S
Molecular Weight1027.65 g/mol
Exact Mass1026.45
IUPAC Name(2S,4R)-1-[(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-12-benzyl-15-[(4-chlorophenyl)methyl]-5,8,11,14,17-pentaoxo-9-propan-2-yl-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-(ethylamino)-1-oxopentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide
SMILESCCNC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CSCCCC(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N1
InChIInChI=1S/C47H67ClN12O10S/c1-4-52-40(64)31(12-8-18-53-47(50)51)55-44(68)36-22-30(61)24-60(36)46(70)35-25-71-19-9-13-38(63)54-32(21-28-14-16-29(48)17-15-28)41(65)56-33(20-27-10-6-5-7-11-27)43(67)59-39(26(2)3)45(69)57-34(23-37(49)62)42(66)58-35/h5-7,10-11,14-17,26,30-36,39,61H,4,8-9,12-13,18-25H2,1-3H3,(H2,49,62)(H,52,64)(H,54,63)(H,55,68)(H,56,65)(H,57,69)(H,58,66)(H,59,67)(H4,50,51,53)/t30-,31-,32+,33+,34+,35+,36+,39+/m1/s1
InChIKeyOGRNRYXKGMIVFZ-SKGYAMTKSA-N
XLogP-1.76
TPSA351.73 Ų
H-Bond Donors11
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001027.65
LogP ≤ 5-1.76
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (2S,4R)-1-[(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-12-benzyl-15-[(4-chlorophenyl)methyl]-5,8,11,14,17-pentaoxo-9-propan-2-yl-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-(ethylamino)-1-oxopentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-12-benzyl-15-[(4-chlorophenyl)methyl]-5,8,11,14,17-pentaoxo-9-propan-2-yl-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-(ethylamino)-1-oxopentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-12-benzyl-15-[(4-chlorophenyl)methyl]-5,8,11,14,17-pentaoxo-9-propan-2-yl-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-(ethylamino)-1-oxopentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide (CID 118476359) is (2S,4R)-1-[(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-12-benzyl-15-[(4-chlorophenyl)methyl]-5,8,11,14,17-pentaoxo-9-propan-2-yl-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-(ethylamino)-1-oxopentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-12-benzyl-15-[(4-chlorophenyl)methyl]-5,8,11,14,17-pentaoxo-9-propan-2-yl-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-(ethylamino)-1-oxopentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-12-benzyl-15-[(4-chlorophenyl)methyl]-5,8,11,14,17-pentaoxo-9-propan-2-yl-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-(ethylamino)-1-oxopentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide is CCNC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CSCCCC(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N1.
What is the InChIKey of (2S,4R)-1-[(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-12-benzyl-15-[(4-chlorophenyl)methyl]-5,8,11,14,17-pentaoxo-9-propan-2-yl-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-(ethylamino)-1-oxopentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide?
The InChIKey is OGRNRYXKGMIVFZ-SKGYAMTKSA-N. The full InChI is InChI=1S/C47H67ClN12O10S/c1-4-52-40(64)31(12-8-18-53-47(50)51)55-44(68)36-22-30(61)24-60(36)46(70)35-25-71-19-9-13-38(63)54-32(21-28-14-16-29(48)17-15-28)41(65)56-33(20-27-10-6-5-7-11-27)43(67)59-39(26(2)3)45(69)57-34(23-37(49)62)42(66)58-35/h5-7,10-11,14-17,26,30-36,39,61H,4,8-9,12-13,18-25H2,1-3H3,(H2,49,62)(H,52,64)(H,54,63)(H,55,68)(H,56,65)(H,57,69)(H,58,66)(H,59,67)(H4,50,51,53)/t30-,31-,32+,33+,34+,35+,36+,39+/m1/s1.
What are the key properties of (2S,4R)-1-[(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-12-benzyl-15-[(4-chlorophenyl)methyl]-5,8,11,14,17-pentaoxo-9-propan-2-yl-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-(ethylamino)-1-oxopentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide?
(2S,4R)-1-[(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-12-benzyl-15-[(4-chlorophenyl)methyl]-5,8,11,14,17-pentaoxo-9-propan-2-yl-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-(ethylamino)-1-oxopentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 1027.65 g/mol, XLogP of -1.76, 16 rotatable bonds, 11 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-12-benzyl-15-[(4-chlorophenyl)methyl]-5,8,11,14,17-pentaoxo-9-propan-2-yl-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-(ethylamino)-1-oxopentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 118476359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).