2-methoxy-5-[(3S)-3-[[2-methoxy-5-[(3S)-3-methyl-2-oxo-7-(phenylmethoxycarbonylamino)heptyl]benzoyl]amino]-2-oxo-7-(phenylmethoxycarbonylamino)heptyl]benzoic acid

C47H55N3O11 — CID 58239469

About 2-methoxy-5-[(3S)-3-[[2-methoxy-5-[(3S)-3-methyl-2-oxo-7-(phenylmethoxycarbonylamino)heptyl]benzoyl]amino]-2-oxo-7-(phenylmethoxycarbonylamino)heptyl]benzoic acid

2-methoxy-5-[(3S)-3-[[2-methoxy-5-[(3S)-3-methyl-2-oxo-7-(phenylmethoxycarbonylamino)heptyl]benzoyl]amino]-2-oxo-7-(phenylmethoxycarbonylamino)heptyl]benzoic acid (PubChem CID 58239469) has the molecular formula C47H55N3O11 and a molecular weight of 837.97 g/mol. Its IUPAC name is 2-methoxy-5-[(3S)-3-[[2-methoxy-5-[(3S)-3-methyl-2-oxo-7-(phenylmethoxycarbonylamino)heptyl]benzoyl]amino]-2-oxo-7-(phenylmethoxycarbonylamino)heptyl]benzoic acid.

Molecular Properties

• Compound Name: 2-methoxy-5-[(3S)-3-[[2-methoxy-5-[(3S)-3-methyl-2-oxo-7-(phenylmethoxycarbonylamino)heptyl]benzoyl]amino]-2-oxo-7-(phenylmethoxycarbonylamino)heptyl]benzoic acid
• PubChem CID: 58239469
• Molecular Formula: C47H55N3O11
• Molecular Weight: 837.97 g/mol
• Exact Mass: 837.38
• IUPAC Name: 2-methoxy-5-[(3S)-3-[[2-methoxy-5-[(3S)-3-methyl-2-oxo-7-(phenylmethoxycarbonylamino)heptyl]benzoyl]amino]-2-oxo-7-(phenylmethoxycarbonylamino)heptyl]benzoic acid
• SMILES: COc1ccc(CC(=O)[C@H](CCCCNC(=O)OCc2ccccc2)NC(=O)c2cc(CC(=O)[C@@H](C)CCCCNC(=O)OCc3ccccc3)ccc2OC)cc1C(=O)O
• InChI: InChI=1S/C47H55N3O11/c1-32(14-10-12-24-48-46(56)60-30-33-15-6-4-7-16-33)40(51)28-35-20-22-42(58-2)37(26-35)44(53)50-39(41(52)29-36-21-23-43(59-3)38(27-36)45(54)55)19-11-13-25-49-47(57)61-31-34-17-8-5-9-18-34/h4-9,15-18,20-23,26-27,32,39H,10-14,19,24-25,28-31H2,1-3H3,(H,48,56)(H,49,57)(H,50,53)(H,54,55)/t32-,39-/m0/s1
• InChIKey: SSTKDHIRBQMDHG-GSSDHLSPSA-N
• XLogP: 7.25
• TPSA: 195.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 25
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	837.97
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[(3S)-3-[[2-methoxy-5-[(3S)-3-methyl-2-oxo-7-(phenylmethoxycarbonylamino)heptyl]benzoyl]amino]-2-oxo-7-(phenylmethoxycarbonylamino)heptyl]benzoic acid?

The IUPAC name of 2-methoxy-5-[(3S)-3-[[2-methoxy-5-[(3S)-3-methyl-2-oxo-7-(phenylmethoxycarbonylamino)heptyl]benzoyl]amino]-2-oxo-7-(phenylmethoxycarbonylamino)heptyl]benzoic acid (CID 58239469) is 2-methoxy-5-[(3S)-3-[[2-methoxy-5-[(3S)-3-methyl-2-oxo-7-(phenylmethoxycarbonylamino)heptyl]benzoyl]amino]-2-oxo-7-(phenylmethoxycarbonylamino)heptyl]benzoic acid.

What is the SMILES notation for 2-methoxy-5-[(3S)-3-[[2-methoxy-5-[(3S)-3-methyl-2-oxo-7-(phenylmethoxycarbonylamino)heptyl]benzoyl]amino]-2-oxo-7-(phenylmethoxycarbonylamino)heptyl]benzoic acid?

The canonical SMILES for 2-methoxy-5-[(3S)-3-[[2-methoxy-5-[(3S)-3-methyl-2-oxo-7-(phenylmethoxycarbonylamino)heptyl]benzoyl]amino]-2-oxo-7-(phenylmethoxycarbonylamino)heptyl]benzoic acid is COc1ccc(CC(=O)[C@H](CCCCNC(=O)OCc2ccccc2)NC(=O)c2cc(CC(=O)[C@@H](C)CCCCNC(=O)OCc3ccccc3)ccc2OC)cc1C(=O)O.

What is the InChIKey of 2-methoxy-5-[(3S)-3-[[2-methoxy-5-[(3S)-3-methyl-2-oxo-7-(phenylmethoxycarbonylamino)heptyl]benzoyl]amino]-2-oxo-7-(phenylmethoxycarbonylamino)heptyl]benzoic acid?

The InChIKey is SSTKDHIRBQMDHG-GSSDHLSPSA-N. The full InChI is InChI=1S/C47H55N3O11/c1-32(14-10-12-24-48-46(56)60-30-33-15-6-4-7-16-33)40(51)28-35-20-22-42(58-2)37(26-35)44(53)50-39(41(52)29-36-21-23-43(59-3)38(27-36)45(54)55)19-11-13-25-49-47(57)61-31-34-17-8-5-9-18-34/h4-9,15-18,20-23,26-27,32,39H,10-14,19,24-25,28-31H2,1-3H3,(H,48,56)(H,49,57)(H,50,53)(H,54,55)/t32-,39-/m0/s1.

What are the key properties of 2-methoxy-5-[(3S)-3-[[2-methoxy-5-[(3S)-3-methyl-2-oxo-7-(phenylmethoxycarbonylamino)heptyl]benzoyl]amino]-2-oxo-7-(phenylmethoxycarbonylamino)heptyl]benzoic acid?

2-methoxy-5-[(3S)-3-[[2-methoxy-5-[(3S)-3-methyl-2-oxo-7-(phenylmethoxycarbonylamino)heptyl]benzoyl]amino]-2-oxo-7-(phenylmethoxycarbonylamino)heptyl]benzoic acid has a molecular weight of 837.97 g/mol, XLogP of 7.25, 25 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxy-5-[(3S)-3-[[2-methoxy-5-[(3S)-3-methyl-2-oxo-7-(phenylmethoxycarbonylamino)heptyl]benzoyl]amino]-2-oxo-7-(phenylmethoxycarbonylamino)heptyl]benzoic acid is sourced from PubChem (CID 58239469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).