ethyl (E,4S)-4-[[(2S)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepan-1-yl]pentanoyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate

C27H44N4O7 — CID 71101291

About ethyl (E,4S)-4-[[(2S)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepan-1-yl]pentanoyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate

ethyl (E,4S)-4-[[(2S)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepan-1-yl]pentanoyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate (PubChem CID 71101291) has the molecular formula C27H44N4O7 and a molecular weight of 536.67 g/mol. Its IUPAC name is ethyl (E,4S)-4-[[(2S)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepan-1-yl]pentanoyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate.

Molecular Properties

• Compound Name: ethyl (E,4S)-4-[[(2S)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepan-1-yl]pentanoyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate
• PubChem CID: 71101291
• Molecular Formula: C27H44N4O7
• Molecular Weight: 536.67 g/mol
• Exact Mass: 536.32
• IUPAC Name: ethyl (E,4S)-4-[[(2S)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepan-1-yl]pentanoyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate
• SMILES: CCC[C@@H](C(=O)N[C@H](/C=C/C(=O)OCC)CC1CCNC1=O)N1CCCCC(NC(=O)OC(C)(C)C)C1=O
• InChI: InChI=1S/C27H44N4O7/c1-6-10-21(31-16-9-8-11-20(25(31)35)30-26(36)38-27(3,4)5)24(34)29-19(12-13-22(32)37-7-2)17-18-14-15-28-23(18)33/h12-13,18-21H,6-11,14-17H2,1-5H3,(H,28,33)(H,29,34)(H,30,36)/b13-12+/t18?,19-,20?,21+/m1/s1
• InChIKey: RXWIPMADCUXFIV-OQSMSNSSSA-N
• XLogP: 2.19
• TPSA: 143.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.67
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S)-4-[[(2S)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepan-1-yl]pentanoyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate?

The IUPAC name of ethyl (E,4S)-4-[[(2S)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepan-1-yl]pentanoyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate (CID 71101291) is ethyl (E,4S)-4-[[(2S)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepan-1-yl]pentanoyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate.

What is the SMILES notation for ethyl (E,4S)-4-[[(2S)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepan-1-yl]pentanoyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate?

The canonical SMILES for ethyl (E,4S)-4-[[(2S)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepan-1-yl]pentanoyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate is CCC[C@@H](C(=O)N[C@H](/C=C/C(=O)OCC)CC1CCNC1=O)N1CCCCC(NC(=O)OC(C)(C)C)C1=O.

What is the InChIKey of ethyl (E,4S)-4-[[(2S)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepan-1-yl]pentanoyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate?

The InChIKey is RXWIPMADCUXFIV-OQSMSNSSSA-N. The full InChI is InChI=1S/C27H44N4O7/c1-6-10-21(31-16-9-8-11-20(25(31)35)30-26(36)38-27(3,4)5)24(34)29-19(12-13-22(32)37-7-2)17-18-14-15-28-23(18)33/h12-13,18-21H,6-11,14-17H2,1-5H3,(H,28,33)(H,29,34)(H,30,36)/b13-12+/t18?,19-,20?,21+/m1/s1.

What are the key properties of ethyl (E,4S)-4-[[(2S)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepan-1-yl]pentanoyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate?

ethyl (E,4S)-4-[[(2S)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepan-1-yl]pentanoyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate has a molecular weight of 536.67 g/mol, XLogP of 2.19, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E,4S)-4-[[(2S)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepan-1-yl]pentanoyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate is sourced from PubChem (CID 71101291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).