(2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]-N-[(3S,6S,12S,15R)-6-benzyl-3,12-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]pyrrolidine-2-carboxamide

C50H73N11O11S — CID 137350449

About (2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]-N-[(3S,6S,12S,15R)-6-benzyl-3,12-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]-N-[(3S,6S,12S,15R)-6-benzyl-3,12-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]pyrrolidine-2-carboxamide (PubChem CID 137350449) has the molecular formula C50H73N11O11S and a molecular weight of 1036.27 g/mol. Its IUPAC name is (2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]-N-[(3S,6S,12S,15R)-6-benzyl-3,12-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]-N-[(3S,6S,12S,15R)-6-benzyl-3,12-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]pyrrolidine-2-carboxamide
• PubChem CID: 137350449
• Molecular Formula: C50H73N11O11S
• Molecular Weight: 1036.27 g/mol
• Exact Mass: 1035.52
• IUPAC Name: (2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]-N-[(3S,6S,12S,15R)-6-benzyl-3,12-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]pyrrolidine-2-carboxamide
• SMILES: CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CCCCN)CSC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O
• InChI: InChI=1S/C50H73N11O11S/c1-28(2)21-34-44(66)54-26-42(64)55-35(23-30-11-6-5-7-12-30)45(67)59-38(22-29(3)4)50(72)73-27-39(47(69)57-34)60-48(70)40-14-10-20-61(40)49(71)37(25-41(53)63)58-46(68)36(24-31-15-17-32(62)18-16-31)56-43(65)33(52)13-8-9-19-51/h5-7,11-12,15-18,28-29,33-40,62H,8-10,13-14,19-27,51-52H2,1-4H3,(H2,53,63)(H,54,66)(H,55,64)(H,56,65)(H,57,69)(H,58,68)(H,59,67)(H,60,70)/t33-,34-,35-,36-,37-,38-,39-,40-/m0/s1
• InChIKey: PDJTVXALKUNAJF-TZPCGENMSA-N
• XLogP: -1.11
• TPSA: 356.44 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 14
• Rotatable Bonds: 21
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1036.27
LogP ≤ 5	-1.11
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]-N-[(3S,6S,12S,15R)-6-benzyl-3,12-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]-N-[(3S,6S,12S,15R)-6-benzyl-3,12-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]pyrrolidine-2-carboxamide (CID 137350449) is (2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]-N-[(3S,6S,12S,15R)-6-benzyl-3,12-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]-N-[(3S,6S,12S,15R)-6-benzyl-3,12-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]-N-[(3S,6S,12S,15R)-6-benzyl-3,12-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]pyrrolidine-2-carboxamide is CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CCCCN)CSC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O.

What is the InChIKey of (2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]-N-[(3S,6S,12S,15R)-6-benzyl-3,12-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]pyrrolidine-2-carboxamide?

The InChIKey is PDJTVXALKUNAJF-TZPCGENMSA-N. The full InChI is InChI=1S/C50H73N11O11S/c1-28(2)21-34-44(66)54-26-42(64)55-35(23-30-11-6-5-7-12-30)45(67)59-38(22-29(3)4)50(72)73-27-39(47(69)57-34)60-48(70)40-14-10-20-61(40)49(71)37(25-41(53)63)58-46(68)36(24-31-15-17-32(62)18-16-31)56-43(65)33(52)13-8-9-19-51/h5-7,11-12,15-18,28-29,33-40,62H,8-10,13-14,19-27,51-52H2,1-4H3,(H2,53,63)(H,54,66)(H,55,64)(H,56,65)(H,57,69)(H,58,68)(H,59,67)(H,60,70)/t33-,34-,35-,36-,37-,38-,39-,40-/m0/s1.

What are the key properties of (2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]-N-[(3S,6S,12S,15R)-6-benzyl-3,12-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]pyrrolidine-2-carboxamide?

(2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]-N-[(3S,6S,12S,15R)-6-benzyl-3,12-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]pyrrolidine-2-carboxamide has a molecular weight of 1036.27 g/mol, XLogP of -1.11, 21 rotatable bonds, 11 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]-N-[(3S,6S,12S,15R)-6-benzyl-3,12-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 137350449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).