methyl 1-[4-[[(3S,6R)-9-(carbamoylamino)-6-[[4-(hydroxymethyl)phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-4-oxobutanoyl]-2-methylpiperidine-4-carboxylate

C31H47N5O8 — CID 157428977

About methyl 1-[4-[[(3S,6R)-9-(carbamoylamino)-6-[[4-(hydroxymethyl)phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-4-oxobutanoyl]-2-methylpiperidine-4-carboxylate

methyl 1-[4-[[(3S,6R)-9-(carbamoylamino)-6-[[4-(hydroxymethyl)phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-4-oxobutanoyl]-2-methylpiperidine-4-carboxylate (PubChem CID 157428977) has the molecular formula C31H47N5O8 and a molecular weight of 617.74 g/mol. Its IUPAC name is methyl 1-[4-[[(3S,6R)-9-(carbamoylamino)-6-[[4-(hydroxymethyl)phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-4-oxobutanoyl]-2-methylpiperidine-4-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[4-[[(3S,6R)-9-(carbamoylamino)-6-[[4-(hydroxymethyl)phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-4-oxobutanoyl]-2-methylpiperidine-4-carboxylate
• PubChem CID: 157428977
• Molecular Formula: C31H47N5O8
• Molecular Weight: 617.74 g/mol
• Exact Mass: 617.34
• IUPAC Name: methyl 1-[4-[[(3S,6R)-9-(carbamoylamino)-6-[[4-(hydroxymethyl)phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-4-oxobutanoyl]-2-methylpiperidine-4-carboxylate
• SMILES: COC(=O)C1CCN(C(=O)CCC(=O)N[C@H](C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc2ccc(CO)cc2)C(C)C)C(C)C1
• InChI: InChI=1S/C31H47N5O8/c1-19(2)28(35-26(39)11-12-27(40)36-15-13-23(16-20(36)3)30(42)44-4)25(38)17-22(6-5-14-33-31(32)43)29(41)34-24-9-7-21(18-37)8-10-24/h7-10,19-20,22-23,28,37H,5-6,11-18H2,1-4H3,(H,34,41)(H,35,39)(H3,32,33,43)/t20?,22-,23?,28+/m1/s1
• InChIKey: IFEHFNCZEYZXKF-RFPWQAGOSA-N
• XLogP: 1.86
• TPSA: 197.23 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.74
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-[[(3S,6R)-9-(carbamoylamino)-6-[[4-(hydroxymethyl)phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-4-oxobutanoyl]-2-methylpiperidine-4-carboxylate?

The IUPAC name of methyl 1-[4-[[(3S,6R)-9-(carbamoylamino)-6-[[4-(hydroxymethyl)phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-4-oxobutanoyl]-2-methylpiperidine-4-carboxylate (CID 157428977) is methyl 1-[4-[[(3S,6R)-9-(carbamoylamino)-6-[[4-(hydroxymethyl)phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-4-oxobutanoyl]-2-methylpiperidine-4-carboxylate.

What is the SMILES notation for methyl 1-[4-[[(3S,6R)-9-(carbamoylamino)-6-[[4-(hydroxymethyl)phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-4-oxobutanoyl]-2-methylpiperidine-4-carboxylate?

The canonical SMILES for methyl 1-[4-[[(3S,6R)-9-(carbamoylamino)-6-[[4-(hydroxymethyl)phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-4-oxobutanoyl]-2-methylpiperidine-4-carboxylate is COC(=O)C1CCN(C(=O)CCC(=O)N[C@H](C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc2ccc(CO)cc2)C(C)C)C(C)C1.

What is the InChIKey of methyl 1-[4-[[(3S,6R)-9-(carbamoylamino)-6-[[4-(hydroxymethyl)phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-4-oxobutanoyl]-2-methylpiperidine-4-carboxylate?

The InChIKey is IFEHFNCZEYZXKF-RFPWQAGOSA-N. The full InChI is InChI=1S/C31H47N5O8/c1-19(2)28(35-26(39)11-12-27(40)36-15-13-23(16-20(36)3)30(42)44-4)25(38)17-22(6-5-14-33-31(32)43)29(41)34-24-9-7-21(18-37)8-10-24/h7-10,19-20,22-23,28,37H,5-6,11-18H2,1-4H3,(H,34,41)(H,35,39)(H3,32,33,43)/t20?,22-,23?,28+/m1/s1.

What are the key properties of methyl 1-[4-[[(3S,6R)-9-(carbamoylamino)-6-[[4-(hydroxymethyl)phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-4-oxobutanoyl]-2-methylpiperidine-4-carboxylate?

methyl 1-[4-[[(3S,6R)-9-(carbamoylamino)-6-[[4-(hydroxymethyl)phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-4-oxobutanoyl]-2-methylpiperidine-4-carboxylate has a molecular weight of 617.74 g/mol, XLogP of 1.86, 16 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[4-[[(3S,6R)-9-(carbamoylamino)-6-[[4-(hydroxymethyl)phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-4-oxobutanoyl]-2-methylpiperidine-4-carboxylate is sourced from PubChem (CID 157428977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).