(4S,12S)-6,9,14-trioxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-4-propan-2-ylspiro[2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-7,1'-cyclohexane]-12-carboxamide

C31H45N5O6 — CID 133074884

About (4S,12S)-6,9,14-trioxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-4-propan-2-ylspiro[2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-7,1'-cyclohexane]-12-carboxamide

(4S,12S)-6,9,14-trioxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-4-propan-2-ylspiro[2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-7,1'-cyclohexane]-12-carboxamide (PubChem CID 133074884) has the molecular formula C31H45N5O6 and a molecular weight of 583.73 g/mol. Its IUPAC name is (4S,12S)-6,9,14-trioxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-4-propan-2-ylspiro[2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-7,1'-cyclohexane]-12-carboxamide.

Molecular Properties

• Compound Name: (4S,12S)-6,9,14-trioxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-4-propan-2-ylspiro[2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-7,1'-cyclohexane]-12-carboxamide
• PubChem CID: 133074884
• Molecular Formula: C31H45N5O6
• Molecular Weight: 583.73 g/mol
• Exact Mass: 583.34
• IUPAC Name: (4S,12S)-6,9,14-trioxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-4-propan-2-ylspiro[2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-7,1'-cyclohexane]-12-carboxamide
• SMILES: CC(C)[C@H]1COc2ccccc2C(=O)N[C@H](C(=O)NCCCN2CCCC2=O)CCC(=O)NC2(CCCCC2)C(=O)N1
• InChI: InChI=1S/C31H45N5O6/c1-21(2)24-20-42-25-11-5-4-10-22(25)28(39)33-23(29(40)32-17-9-19-36-18-8-12-27(36)38)13-14-26(37)35-31(30(41)34-24)15-6-3-7-16-31/h4-5,10-11,21,23-24H,3,6-9,12-20H2,1-2H3,(H,32,40)(H,33,39)(H,34,41)(H,35,37)/t23-,24+/m0/s1
• InChIKey: MWZQIADNUGEMEJ-BJKOFHAPSA-N
• XLogP: 2.05
• TPSA: 145.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.73
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,12S)-6,9,14-trioxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-4-propan-2-ylspiro[2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-7,1'-cyclohexane]-12-carboxamide?

The IUPAC name of (4S,12S)-6,9,14-trioxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-4-propan-2-ylspiro[2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-7,1'-cyclohexane]-12-carboxamide (CID 133074884) is (4S,12S)-6,9,14-trioxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-4-propan-2-ylspiro[2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-7,1'-cyclohexane]-12-carboxamide.

What is the SMILES notation for (4S,12S)-6,9,14-trioxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-4-propan-2-ylspiro[2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-7,1'-cyclohexane]-12-carboxamide?

The canonical SMILES for (4S,12S)-6,9,14-trioxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-4-propan-2-ylspiro[2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-7,1'-cyclohexane]-12-carboxamide is CC(C)[C@H]1COc2ccccc2C(=O)N[C@H](C(=O)NCCCN2CCCC2=O)CCC(=O)NC2(CCCCC2)C(=O)N1.

What is the InChIKey of (4S,12S)-6,9,14-trioxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-4-propan-2-ylspiro[2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-7,1'-cyclohexane]-12-carboxamide?

The InChIKey is MWZQIADNUGEMEJ-BJKOFHAPSA-N. The full InChI is InChI=1S/C31H45N5O6/c1-21(2)24-20-42-25-11-5-4-10-22(25)28(39)33-23(29(40)32-17-9-19-36-18-8-12-27(36)38)13-14-26(37)35-31(30(41)34-24)15-6-3-7-16-31/h4-5,10-11,21,23-24H,3,6-9,12-20H2,1-2H3,(H,32,40)(H,33,39)(H,34,41)(H,35,37)/t23-,24+/m0/s1.

What are the key properties of (4S,12S)-6,9,14-trioxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-4-propan-2-ylspiro[2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-7,1'-cyclohexane]-12-carboxamide?

(4S,12S)-6,9,14-trioxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-4-propan-2-ylspiro[2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-7,1'-cyclohexane]-12-carboxamide has a molecular weight of 583.73 g/mol, XLogP of 2.05, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,12S)-6,9,14-trioxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-4-propan-2-ylspiro[2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-7,1'-cyclohexane]-12-carboxamide is sourced from PubChem (CID 133074884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).