(2R,5S)-5-[[(2S)-2-amino-3-[[(2R,5S)-2-benzyl-5-[13-[[(4S)-4-carboxy-4-[[(1R)-3-carboxy-1-formyloxypropyl]carbamothioylamino]butanoyl]amino]tridecanoylamino]-4-oxo-6-phenylhexanoyl]amino]propanoyl]amino]-2-[(ethyldisulfanyl)methyl]-4-oxoheptanedioic acid

C56H81N7O16S3 — CID 158180529

About (2R,5S)-5-[[(2S)-2-amino-3-[[(2R,5S)-2-benzyl-5-[13-[[(4S)-4-carboxy-4-[[(1R)-3-carboxy-1-formyloxypropyl]carbamothioylamino]butanoyl]amino]tridecanoylamino]-4-oxo-6-phenylhexanoyl]amino]propanoyl]amino]-2-[(ethyldisulfanyl)methyl]-4-oxoheptanedioic acid

(2R,5S)-5-[[(2S)-2-amino-3-[[(2R,5S)-2-benzyl-5-[13-[[(4S)-4-carboxy-4-[[(1R)-3-carboxy-1-formyloxypropyl]carbamothioylamino]butanoyl]amino]tridecanoylamino]-4-oxo-6-phenylhexanoyl]amino]propanoyl]amino]-2-[(ethyldisulfanyl)methyl]-4-oxoheptanedioic acid (PubChem CID 158180529) has the molecular formula C56H81N7O16S3 and a molecular weight of 1204.50 g/mol. Its IUPAC name is (2R,5S)-5-[[(2S)-2-amino-3-[[(2R,5S)-2-benzyl-5-[13-[[(4S)-4-carboxy-4-[[(1R)-3-carboxy-1-formyloxypropyl]carbamothioylamino]butanoyl]amino]tridecanoylamino]-4-oxo-6-phenylhexanoyl]amino]propanoyl]amino]-2-[(ethyldisulfanyl)methyl]-4-oxoheptanedioic acid.

Molecular Properties

• Compound Name: (2R,5S)-5-[[(2S)-2-amino-3-[[(2R,5S)-2-benzyl-5-[13-[[(4S)-4-carboxy-4-[[(1R)-3-carboxy-1-formyloxypropyl]carbamothioylamino]butanoyl]amino]tridecanoylamino]-4-oxo-6-phenylhexanoyl]amino]propanoyl]amino]-2-[(ethyldisulfanyl)methyl]-4-oxoheptanedioic acid
• PubChem CID: 158180529
• Molecular Formula: C56H81N7O16S3
• Molecular Weight: 1204.50 g/mol
• Exact Mass: 1203.49
• IUPAC Name: (2R,5S)-5-[[(2S)-2-amino-3-[[(2R,5S)-2-benzyl-5-[13-[[(4S)-4-carboxy-4-[[(1R)-3-carboxy-1-formyloxypropyl]carbamothioylamino]butanoyl]amino]tridecanoylamino]-4-oxo-6-phenylhexanoyl]amino]propanoyl]amino]-2-[(ethyldisulfanyl)methyl]-4-oxoheptanedioic acid
• SMILES: CCSSC[C@H](CC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CNC(=O)C(CC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCCCCCCCCNC(=O)CC[C@H](NC(=S)N[C@@H](CCC(=O)O)OC=O)C(=O)O)Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C56H81N7O16S3/c1-2-81-82-35-40(54(75)76)32-46(66)44(33-51(71)72)61-53(74)41(57)34-59-52(73)39(29-37-19-13-11-14-20-37)31-45(65)43(30-38-21-15-12-16-22-38)60-48(68)23-17-9-7-5-3-4-6-8-10-18-28-58-47(67)25-24-42(55(77)78)62-56(80)63-49(79-36-64)26-27-50(69)70/h11-16,19-22,36,39-44,49H,2-10,17-18,23-35,57H2,1H3,(H,58,67)(H,59,73)(H,60,68)(H,61,74)(H,69,70)(H,71,72)(H,75,76)(H,77,78)(H2,62,63,80)/t39?,40-,41-,42-,43-,44-,49+/m0/s1
• InChIKey: JURTXZOPYLSURI-ZZVYSNMLSA-N
• XLogP: 4.47
• TPSA: 376.12 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 16
• Rotatable Bonds: 47
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1204.50
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-[[(2S)-2-amino-3-[[(2R,5S)-2-benzyl-5-[13-[[(4S)-4-carboxy-4-[[(1R)-3-carboxy-1-formyloxypropyl]carbamothioylamino]butanoyl]amino]tridecanoylamino]-4-oxo-6-phenylhexanoyl]amino]propanoyl]amino]-2-[(ethyldisulfanyl)methyl]-4-oxoheptanedioic acid?

The IUPAC name of (2R,5S)-5-[[(2S)-2-amino-3-[[(2R,5S)-2-benzyl-5-[13-[[(4S)-4-carboxy-4-[[(1R)-3-carboxy-1-formyloxypropyl]carbamothioylamino]butanoyl]amino]tridecanoylamino]-4-oxo-6-phenylhexanoyl]amino]propanoyl]amino]-2-[(ethyldisulfanyl)methyl]-4-oxoheptanedioic acid (CID 158180529) is (2R,5S)-5-[[(2S)-2-amino-3-[[(2R,5S)-2-benzyl-5-[13-[[(4S)-4-carboxy-4-[[(1R)-3-carboxy-1-formyloxypropyl]carbamothioylamino]butanoyl]amino]tridecanoylamino]-4-oxo-6-phenylhexanoyl]amino]propanoyl]amino]-2-[(ethyldisulfanyl)methyl]-4-oxoheptanedioic acid.

What is the SMILES notation for (2R,5S)-5-[[(2S)-2-amino-3-[[(2R,5S)-2-benzyl-5-[13-[[(4S)-4-carboxy-4-[[(1R)-3-carboxy-1-formyloxypropyl]carbamothioylamino]butanoyl]amino]tridecanoylamino]-4-oxo-6-phenylhexanoyl]amino]propanoyl]amino]-2-[(ethyldisulfanyl)methyl]-4-oxoheptanedioic acid?

The canonical SMILES for (2R,5S)-5-[[(2S)-2-amino-3-[[(2R,5S)-2-benzyl-5-[13-[[(4S)-4-carboxy-4-[[(1R)-3-carboxy-1-formyloxypropyl]carbamothioylamino]butanoyl]amino]tridecanoylamino]-4-oxo-6-phenylhexanoyl]amino]propanoyl]amino]-2-[(ethyldisulfanyl)methyl]-4-oxoheptanedioic acid is CCSSC[C@H](CC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CNC(=O)C(CC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCCCCCCCCNC(=O)CC[C@H](NC(=S)N[C@@H](CCC(=O)O)OC=O)C(=O)O)Cc1ccccc1)C(=O)O.

What is the InChIKey of (2R,5S)-5-[[(2S)-2-amino-3-[[(2R,5S)-2-benzyl-5-[13-[[(4S)-4-carboxy-4-[[(1R)-3-carboxy-1-formyloxypropyl]carbamothioylamino]butanoyl]amino]tridecanoylamino]-4-oxo-6-phenylhexanoyl]amino]propanoyl]amino]-2-[(ethyldisulfanyl)methyl]-4-oxoheptanedioic acid?

The InChIKey is JURTXZOPYLSURI-ZZVYSNMLSA-N. The full InChI is InChI=1S/C56H81N7O16S3/c1-2-81-82-35-40(54(75)76)32-46(66)44(33-51(71)72)61-53(74)41(57)34-59-52(73)39(29-37-19-13-11-14-20-37)31-45(65)43(30-38-21-15-12-16-22-38)60-48(68)23-17-9-7-5-3-4-6-8-10-18-28-58-47(67)25-24-42(55(77)78)62-56(80)63-49(79-36-64)26-27-50(69)70/h11-16,19-22,36,39-44,49H,2-10,17-18,23-35,57H2,1H3,(H,58,67)(H,59,73)(H,60,68)(H,61,74)(H,69,70)(H,71,72)(H,75,76)(H,77,78)(H2,62,63,80)/t39?,40-,41-,42-,43-,44-,49+/m0/s1.

What are the key properties of (2R,5S)-5-[[(2S)-2-amino-3-[[(2R,5S)-2-benzyl-5-[13-[[(4S)-4-carboxy-4-[[(1R)-3-carboxy-1-formyloxypropyl]carbamothioylamino]butanoyl]amino]tridecanoylamino]-4-oxo-6-phenylhexanoyl]amino]propanoyl]amino]-2-[(ethyldisulfanyl)methyl]-4-oxoheptanedioic acid?

(2R,5S)-5-[[(2S)-2-amino-3-[[(2R,5S)-2-benzyl-5-[13-[[(4S)-4-carboxy-4-[[(1R)-3-carboxy-1-formyloxypropyl]carbamothioylamino]butanoyl]amino]tridecanoylamino]-4-oxo-6-phenylhexanoyl]amino]propanoyl]amino]-2-[(ethyldisulfanyl)methyl]-4-oxoheptanedioic acid has a molecular weight of 1204.50 g/mol, XLogP of 4.47, 47 rotatable bonds, 11 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S)-5-[[(2S)-2-amino-3-[[(2R,5S)-2-benzyl-5-[13-[[(4S)-4-carboxy-4-[[(1R)-3-carboxy-1-formyloxypropyl]carbamothioylamino]butanoyl]amino]tridecanoylamino]-4-oxo-6-phenylhexanoyl]amino]propanoyl]amino]-2-[(ethyldisulfanyl)methyl]-4-oxoheptanedioic acid is sourced from PubChem (CID 158180529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).