(2S)-N-[(2S)-6-amino-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]-1-[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-16-[(4-azidophenyl)methyl]-13-benzyl-19,19-dimethyl-6,9,12,15,18-pentaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide

C55H74N14O11S2 — CID 71458135

About (2S)-N-[(2S)-6-amino-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]-1-[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-16-[(4-azidophenyl)methyl]-13-benzyl-19,19-dimethyl-6,9,12,15,18-pentaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide

(2S)-N-[(2S)-6-amino-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]-1-[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-16-[(4-azidophenyl)methyl]-13-benzyl-19,19-dimethyl-6,9,12,15,18-pentaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide (PubChem CID 71458135) has the molecular formula C55H74N14O11S2 and a molecular weight of 1171.42 g/mol. Its IUPAC name is (2S)-N-[(2S)-6-amino-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]-1-[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-16-[(4-azidophenyl)methyl]-13-benzyl-19,19-dimethyl-6,9,12,15,18-pentaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-6-amino-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]-1-[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-16-[(4-azidophenyl)methyl]-13-benzyl-19,19-dimethyl-6,9,12,15,18-pentaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide
• PubChem CID: 71458135
• Molecular Formula: C55H74N14O11S2
• Molecular Weight: 1171.42 g/mol
• Exact Mass: 1170.51
• IUPAC Name: (2S)-N-[(2S)-6-amino-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]-1-[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-16-[(4-azidophenyl)methyl]-13-benzyl-19,19-dimethyl-6,9,12,15,18-pentaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide
• SMILES: CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(N=[N+]=[N-])cc2)NC(=O)C(C)(C)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
• InChI: InChI=1S/C55H74N14O11S2/c1-31(2)45-52(78)63-41(28-44(57)71)49(75)64-42(53(79)69-24-10-14-43(69)51(77)60-37(13-8-9-23-56)47(73)61-38(46(58)72)25-34-17-21-36(70)22-18-34)29-81-82-30-55(3,4)54(80)65-40(27-33-15-19-35(20-16-33)67-68-59)48(74)62-39(50(76)66-45)26-32-11-6-5-7-12-32/h5-7,11-12,15-22,31,37-43,45,70H,8-10,13-14,23-30,56H2,1-4H3,(H2,57,71)(H2,58,72)(H,60,77)(H,61,73)(H,62,74)(H,63,78)(H,64,75)(H,65,80)(H,66,76)/t37-,38-,39-,40-,41-,42-,43-,45-/m0/s1
• InChIKey: WXRKRODRLZRAGZ-HSLJZQCHSA-N
• XLogP: 1.31
• TPSA: 405.20 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1171.42
LogP ≤ 5	1.31
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-6-amino-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]-1-[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-16-[(4-azidophenyl)methyl]-13-benzyl-19,19-dimethyl-6,9,12,15,18-pentaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[(2S)-6-amino-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]-1-[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-16-[(4-azidophenyl)methyl]-13-benzyl-19,19-dimethyl-6,9,12,15,18-pentaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide (CID 71458135) is (2S)-N-[(2S)-6-amino-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]-1-[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-16-[(4-azidophenyl)methyl]-13-benzyl-19,19-dimethyl-6,9,12,15,18-pentaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[(2S)-6-amino-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]-1-[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-16-[(4-azidophenyl)methyl]-13-benzyl-19,19-dimethyl-6,9,12,15,18-pentaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[(2S)-6-amino-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]-1-[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-16-[(4-azidophenyl)methyl]-13-benzyl-19,19-dimethyl-6,9,12,15,18-pentaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide is CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(N=[N+]=[N-])cc2)NC(=O)C(C)(C)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O.

What is the InChIKey of (2S)-N-[(2S)-6-amino-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]-1-[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-16-[(4-azidophenyl)methyl]-13-benzyl-19,19-dimethyl-6,9,12,15,18-pentaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide?

The InChIKey is WXRKRODRLZRAGZ-HSLJZQCHSA-N. The full InChI is InChI=1S/C55H74N14O11S2/c1-31(2)45-52(78)63-41(28-44(57)71)49(75)64-42(53(79)69-24-10-14-43(69)51(77)60-37(13-8-9-23-56)47(73)61-38(46(58)72)25-34-17-21-36(70)22-18-34)29-81-82-30-55(3,4)54(80)65-40(27-33-15-19-35(20-16-33)67-68-59)48(74)62-39(50(76)66-45)26-32-11-6-5-7-12-32/h5-7,11-12,15-22,31,37-43,45,70H,8-10,13-14,23-30,56H2,1-4H3,(H2,57,71)(H2,58,72)(H,60,77)(H,61,73)(H,62,74)(H,63,78)(H,64,75)(H,65,80)(H,66,76)/t37-,38-,39-,40-,41-,42-,43-,45-/m0/s1.

What are the key properties of (2S)-N-[(2S)-6-amino-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]-1-[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-16-[(4-azidophenyl)methyl]-13-benzyl-19,19-dimethyl-6,9,12,15,18-pentaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide?

(2S)-N-[(2S)-6-amino-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]-1-[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-16-[(4-azidophenyl)methyl]-13-benzyl-19,19-dimethyl-6,9,12,15,18-pentaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide has a molecular weight of 1171.42 g/mol, XLogP of 1.31, 20 rotatable bonds, 11 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-6-amino-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]-1-[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-16-[(4-azidophenyl)methyl]-13-benzyl-19,19-dimethyl-6,9,12,15,18-pentaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 71458135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).