(2R,5S)-5-[[(2S)-2-amino-3-[[(2R,5S)-2-benzyl-5-[[(9S)-9-carboxy-9-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-6-oxononanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]propanoyl]amino]-2-[(2,5-dioxo-1-propylpyrrolidin-3-yl)sulfanylmethyl]-4-oxoheptanedioic acid

C53H69N7O19S — CID 158775307

About (2R,5S)-5-[[(2S)-2-amino-3-[[(2R,5S)-2-benzyl-5-[[(9S)-9-carboxy-9-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-6-oxononanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]propanoyl]amino]-2-[(2,5-dioxo-1-propylpyrrolidin-3-yl)sulfanylmethyl]-4-oxoheptanedioic acid

(2R,5S)-5-[[(2S)-2-amino-3-[[(2R,5S)-2-benzyl-5-[[(9S)-9-carboxy-9-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-6-oxononanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]propanoyl]amino]-2-[(2,5-dioxo-1-propylpyrrolidin-3-yl)sulfanylmethyl]-4-oxoheptanedioic acid (PubChem CID 158775307) has the molecular formula C53H69N7O19S and a molecular weight of 1140.23 g/mol. Its IUPAC name is (2R,5S)-5-[[(2S)-2-amino-3-[[(2R,5S)-2-benzyl-5-[[(9S)-9-carboxy-9-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-6-oxononanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]propanoyl]amino]-2-[(2,5-dioxo-1-propylpyrrolidin-3-yl)sulfanylmethyl]-4-oxoheptanedioic acid.

Molecular Properties

• Compound Name: (2R,5S)-5-[[(2S)-2-amino-3-[[(2R,5S)-2-benzyl-5-[[(9S)-9-carboxy-9-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-6-oxononanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]propanoyl]amino]-2-[(2,5-dioxo-1-propylpyrrolidin-3-yl)sulfanylmethyl]-4-oxoheptanedioic acid
• PubChem CID: 158775307
• Molecular Formula: C53H69N7O19S
• Molecular Weight: 1140.23 g/mol
• Exact Mass: 1139.44
• IUPAC Name: (2R,5S)-5-[[(2S)-2-amino-3-[[(2R,5S)-2-benzyl-5-[[(9S)-9-carboxy-9-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-6-oxononanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]propanoyl]amino]-2-[(2,5-dioxo-1-propylpyrrolidin-3-yl)sulfanylmethyl]-4-oxoheptanedioic acid
• SMILES: CCCN1C(=O)CC(SC[C@H](CC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CNC(=O)C(CC(=O)[C@H](Cc2ccccc2)NC(=O)CCCCC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)OC=O)C(=O)O)Cc2ccccc2)C(=O)O)C1=O
• InChI: InChI=1S/C53H69N7O19S/c1-2-21-60-45(66)27-42(50(60)73)80-29-34(51(74)75)25-41(64)39(26-47(69)70)57-49(72)36(54)28-55-48(71)33(22-31-11-5-3-6-12-31)24-40(63)38(23-32-13-7-4-8-14-32)56-43(65)16-10-9-15-35(62)17-18-37(52(76)77)58-53(78)59-44(79-30-61)19-20-46(67)68/h3-8,11-14,30,33-34,36-39,42,44H,2,9-10,15-29,54H2,1H3,(H,55,71)(H,56,65)(H,57,72)(H,67,68)(H,69,70)(H,74,75)(H,76,77)(H2,58,59,78)/t33?,34-,36-,37-,38-,39-,42?,44+/m0/s1
• InChIKey: KFDZFKAOCQCUHX-BVPFEYMFSA-N
• XLogP: 0.89
• TPSA: 418.54 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 17
• Rotatable Bonds: 40
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1140.23
LogP ≤ 5	0.89
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-[[(2S)-2-amino-3-[[(2R,5S)-2-benzyl-5-[[(9S)-9-carboxy-9-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-6-oxononanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]propanoyl]amino]-2-[(2,5-dioxo-1-propylpyrrolidin-3-yl)sulfanylmethyl]-4-oxoheptanedioic acid?

The IUPAC name of (2R,5S)-5-[[(2S)-2-amino-3-[[(2R,5S)-2-benzyl-5-[[(9S)-9-carboxy-9-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-6-oxononanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]propanoyl]amino]-2-[(2,5-dioxo-1-propylpyrrolidin-3-yl)sulfanylmethyl]-4-oxoheptanedioic acid (CID 158775307) is (2R,5S)-5-[[(2S)-2-amino-3-[[(2R,5S)-2-benzyl-5-[[(9S)-9-carboxy-9-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-6-oxononanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]propanoyl]amino]-2-[(2,5-dioxo-1-propylpyrrolidin-3-yl)sulfanylmethyl]-4-oxoheptanedioic acid.

What is the SMILES notation for (2R,5S)-5-[[(2S)-2-amino-3-[[(2R,5S)-2-benzyl-5-[[(9S)-9-carboxy-9-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-6-oxononanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]propanoyl]amino]-2-[(2,5-dioxo-1-propylpyrrolidin-3-yl)sulfanylmethyl]-4-oxoheptanedioic acid?

The canonical SMILES for (2R,5S)-5-[[(2S)-2-amino-3-[[(2R,5S)-2-benzyl-5-[[(9S)-9-carboxy-9-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-6-oxononanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]propanoyl]amino]-2-[(2,5-dioxo-1-propylpyrrolidin-3-yl)sulfanylmethyl]-4-oxoheptanedioic acid is CCCN1C(=O)CC(SC[C@H](CC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CNC(=O)C(CC(=O)[C@H](Cc2ccccc2)NC(=O)CCCCC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)OC=O)C(=O)O)Cc2ccccc2)C(=O)O)C1=O.

What is the InChIKey of (2R,5S)-5-[[(2S)-2-amino-3-[[(2R,5S)-2-benzyl-5-[[(9S)-9-carboxy-9-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-6-oxononanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]propanoyl]amino]-2-[(2,5-dioxo-1-propylpyrrolidin-3-yl)sulfanylmethyl]-4-oxoheptanedioic acid?

The InChIKey is KFDZFKAOCQCUHX-BVPFEYMFSA-N. The full InChI is InChI=1S/C53H69N7O19S/c1-2-21-60-45(66)27-42(50(60)73)80-29-34(51(74)75)25-41(64)39(26-47(69)70)57-49(72)36(54)28-55-48(71)33(22-31-11-5-3-6-12-31)24-40(63)38(23-32-13-7-4-8-14-32)56-43(65)16-10-9-15-35(62)17-18-37(52(76)77)58-53(78)59-44(79-30-61)19-20-46(67)68/h3-8,11-14,30,33-34,36-39,42,44H,2,9-10,15-29,54H2,1H3,(H,55,71)(H,56,65)(H,57,72)(H,67,68)(H,69,70)(H,74,75)(H,76,77)(H2,58,59,78)/t33?,34-,36-,37-,38-,39-,42?,44+/m0/s1.

What are the key properties of (2R,5S)-5-[[(2S)-2-amino-3-[[(2R,5S)-2-benzyl-5-[[(9S)-9-carboxy-9-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-6-oxononanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]propanoyl]amino]-2-[(2,5-dioxo-1-propylpyrrolidin-3-yl)sulfanylmethyl]-4-oxoheptanedioic acid?

(2R,5S)-5-[[(2S)-2-amino-3-[[(2R,5S)-2-benzyl-5-[[(9S)-9-carboxy-9-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-6-oxononanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]propanoyl]amino]-2-[(2,5-dioxo-1-propylpyrrolidin-3-yl)sulfanylmethyl]-4-oxoheptanedioic acid has a molecular weight of 1140.23 g/mol, XLogP of 0.89, 40 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S)-5-[[(2S)-2-amino-3-[[(2R,5S)-2-benzyl-5-[[(9S)-9-carboxy-9-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-6-oxononanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]propanoyl]amino]-2-[(2,5-dioxo-1-propylpyrrolidin-3-yl)sulfanylmethyl]-4-oxoheptanedioic acid is sourced from PubChem (CID 158775307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).