(2S)-N-[(2S)-6-amino-1-[[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]-1-[(10R,13S,16S,19S,22S)-13-(2-amino-2-oxoethyl)-22-[(4-azidophenyl)methyl]-19-benzyl-12,15,18,21,24-pentaoxo-16-propan-2-yl-7,8-dithia-11,14,17,20,23-pentazaspiro[4.19]tetracosane-10-carbonyl]pyrrolidine-2-carboxamide

C57H76N14O11S2 — CID 73353249

About (2S)-N-[(2S)-6-amino-1-[[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]-1-[(10R,13S,16S,19S,22S)-13-(2-amino-2-oxoethyl)-22-[(4-azidophenyl)methyl]-19-benzyl-12,15,18,21,24-pentaoxo-16-propan-2-yl-7,8-dithia-11,14,17,20,23-pentazaspiro[4.19]tetracosane-10-carbonyl]pyrrolidine-2-carboxamide

(2S)-N-[(2S)-6-amino-1-[[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]-1-[(10R,13S,16S,19S,22S)-13-(2-amino-2-oxoethyl)-22-[(4-azidophenyl)methyl]-19-benzyl-12,15,18,21,24-pentaoxo-16-propan-2-yl-7,8-dithia-11,14,17,20,23-pentazaspiro[4.19]tetracosane-10-carbonyl]pyrrolidine-2-carboxamide (PubChem CID 73353249) has the molecular formula C57H76N14O11S2 and a molecular weight of 1197.46 g/mol. Its IUPAC name is (2S)-N-[(2S)-6-amino-1-[[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]-1-[(10R,13S,16S,19S,22S)-13-(2-amino-2-oxoethyl)-22-[(4-azidophenyl)methyl]-19-benzyl-12,15,18,21,24-pentaoxo-16-propan-2-yl-7,8-dithia-11,14,17,20,23-pentazaspiro[4.19]tetracosane-10-carbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-6-amino-1-[[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]-1-[(10R,13S,16S,19S,22S)-13-(2-amino-2-oxoethyl)-22-[(4-azidophenyl)methyl]-19-benzyl-12,15,18,21,24-pentaoxo-16-propan-2-yl-7,8-dithia-11,14,17,20,23-pentazaspiro[4.19]tetracosane-10-carbonyl]pyrrolidine-2-carboxamide
• PubChem CID: 73353249
• Molecular Formula: C57H76N14O11S2
• Molecular Weight: 1197.46 g/mol
• Exact Mass: 1196.53
• IUPAC Name: (2S)-N-[(2S)-6-amino-1-[[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]-1-[(10R,13S,16S,19S,22S)-13-(2-amino-2-oxoethyl)-22-[(4-azidophenyl)methyl]-19-benzyl-12,15,18,21,24-pentaoxo-16-propan-2-yl-7,8-dithia-11,14,17,20,23-pentazaspiro[4.19]tetracosane-10-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)C2(CCCC2)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/C57H76N14O11S2/c1-33(2)47-54(80)65-43(30-46(59)73)51(77)66-44(55(81)71-26-10-14-45(71)53(79)62-39(13-6-9-25-58)49(75)63-40(48(60)74)27-36-17-21-38(72)22-18-36)31-83-84-32-57(23-7-8-24-57)56(82)67-42(29-35-15-19-37(20-16-35)69-70-61)50(76)64-41(52(78)68-47)28-34-11-4-3-5-12-34/h3-5,11-12,15-22,33,39-45,47,72H,6-10,13-14,23-32,58H2,1-2H3,(H2,59,73)(H2,60,74)(H,62,79)(H,63,75)(H,64,76)(H,65,80)(H,66,77)(H,67,82)(H,68,78)/t39-,40+,41-,42-,43-,44-,45-,47-/m0/s1
• InChIKey: FBOAXWIBFYZMMM-XTQOKXPISA-N
• XLogP: 1.85
• TPSA: 405.20 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1197.46
LogP ≤ 5	1.85
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-[[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]-1-[(10R,13S,16S,19S,22S)-13-(2-amino-2-oxoethyl)-22-[(4-azidophenyl)methyl]-19-benzyl-12,15,18,21,24-pentaoxo-16-propan-2-yl-7,8-dithia-11,14,17,20,23-pentazaspiro[4.19]tetracosane-10-carbonyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[(2S)-6-amino-1-[[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]-1-[(10R,13S,16S,19S,22S)-13-(2-amino-2-oxoethyl)-22-[(4-azidophenyl)methyl]-19-benzyl-12,15,18,21,24-pentaoxo-16-propan-2-yl-7,8-dithia-11,14,17,20,23-pentazaspiro[4.19]tetracosane-10-carbonyl]pyrrolidine-2-carboxamide (CID 73353249) is (2S)-N-[(2S)-6-amino-1-[[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]-1-[(10R,13S,16S,19S,22S)-13-(2-amino-2-oxoethyl)-22-[(4-azidophenyl)methyl]-19-benzyl-12,15,18,21,24-pentaoxo-16-propan-2-yl-7,8-dithia-11,14,17,20,23-pentazaspiro[4.19]tetracosane-10-carbonyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[(2S)-6-amino-1-[[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]-1-[(10R,13S,16S,19S,22S)-13-(2-amino-2-oxoethyl)-22-[(4-azidophenyl)methyl]-19-benzyl-12,15,18,21,24-pentaoxo-16-propan-2-yl-7,8-dithia-11,14,17,20,23-pentazaspiro[4.19]tetracosane-10-carbonyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[(2S)-6-amino-1-[[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]-1-[(10R,13S,16S,19S,22S)-13-(2-amino-2-oxoethyl)-22-[(4-azidophenyl)methyl]-19-benzyl-12,15,18,21,24-pentaoxo-16-propan-2-yl-7,8-dithia-11,14,17,20,23-pentazaspiro[4.19]tetracosane-10-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)C2(CCCC2)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-[[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]-1-[(10R,13S,16S,19S,22S)-13-(2-amino-2-oxoethyl)-22-[(4-azidophenyl)methyl]-19-benzyl-12,15,18,21,24-pentaoxo-16-propan-2-yl-7,8-dithia-11,14,17,20,23-pentazaspiro[4.19]tetracosane-10-carbonyl]pyrrolidine-2-carboxamide?

The InChIKey is FBOAXWIBFYZMMM-XTQOKXPISA-N. The full InChI is InChI=1S/C57H76N14O11S2/c1-33(2)47-54(80)65-43(30-46(59)73)51(77)66-44(55(81)71-26-10-14-45(71)53(79)62-39(13-6-9-25-58)49(75)63-40(48(60)74)27-36-17-21-38(72)22-18-36)31-83-84-32-57(23-7-8-24-57)56(82)67-42(29-35-15-19-37(20-16-35)69-70-61)50(76)64-41(52(78)68-47)28-34-11-4-3-5-12-34/h3-5,11-12,15-22,33,39-45,47,72H,6-10,13-14,23-32,58H2,1-2H3,(H2,59,73)(H2,60,74)(H,62,79)(H,63,75)(H,64,76)(H,65,80)(H,66,77)(H,67,82)(H,68,78)/t39-,40+,41-,42-,43-,44-,45-,47-/m0/s1.

What are the key properties of (2S)-N-[(2S)-6-amino-1-[[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]-1-[(10R,13S,16S,19S,22S)-13-(2-amino-2-oxoethyl)-22-[(4-azidophenyl)methyl]-19-benzyl-12,15,18,21,24-pentaoxo-16-propan-2-yl-7,8-dithia-11,14,17,20,23-pentazaspiro[4.19]tetracosane-10-carbonyl]pyrrolidine-2-carboxamide?

(2S)-N-[(2S)-6-amino-1-[[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]-1-[(10R,13S,16S,19S,22S)-13-(2-amino-2-oxoethyl)-22-[(4-azidophenyl)methyl]-19-benzyl-12,15,18,21,24-pentaoxo-16-propan-2-yl-7,8-dithia-11,14,17,20,23-pentazaspiro[4.19]tetracosane-10-carbonyl]pyrrolidine-2-carboxamide has a molecular weight of 1197.46 g/mol, XLogP of 1.85, 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-[[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]-1-[(10R,13S,16S,19S,22S)-13-(2-amino-2-oxoethyl)-22-[(4-azidophenyl)methyl]-19-benzyl-12,15,18,21,24-pentaoxo-16-propan-2-yl-7,8-dithia-11,14,17,20,23-pentazaspiro[4.19]tetracosane-10-carbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 73353249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).