2-methylpropyl N-[(3S,14S)-11-[2-[[2-(cyclohexa-2,4-dien-1-ylamino)-2-oxoethyl]amino]-2-oxoacetyl]-2,13-dioxo-1,12-diazabicyclo[12.3.0]heptadecan-3-yl]carbamate

C30H45N5O7 — CID 143801226

About 2-methylpropyl N-[(3S,14S)-11-[2-[[2-(cyclohexa-2,4-dien-1-ylamino)-2-oxoethyl]amino]-2-oxoacetyl]-2,13-dioxo-1,12-diazabicyclo[12.3.0]heptadecan-3-yl]carbamate

2-methylpropyl N-[(3S,14S)-11-[2-[[2-(cyclohexa-2,4-dien-1-ylamino)-2-oxoethyl]amino]-2-oxoacetyl]-2,13-dioxo-1,12-diazabicyclo[12.3.0]heptadecan-3-yl]carbamate (PubChem CID 143801226) has the molecular formula C30H45N5O7 and a molecular weight of 587.72 g/mol. Its IUPAC name is 2-methylpropyl N-[(3S,14S)-11-[2-[[2-(cyclohexa-2,4-dien-1-ylamino)-2-oxoethyl]amino]-2-oxoacetyl]-2,13-dioxo-1,12-diazabicyclo[12.3.0]heptadecan-3-yl]carbamate.

Molecular Properties

• Compound Name: 2-methylpropyl N-[(3S,14S)-11-[2-[[2-(cyclohexa-2,4-dien-1-ylamino)-2-oxoethyl]amino]-2-oxoacetyl]-2,13-dioxo-1,12-diazabicyclo[12.3.0]heptadecan-3-yl]carbamate
• PubChem CID: 143801226
• Molecular Formula: C30H45N5O7
• Molecular Weight: 587.72 g/mol
• Exact Mass: 587.33
• IUPAC Name: 2-methylpropyl N-[(3S,14S)-11-[2-[[2-(cyclohexa-2,4-dien-1-ylamino)-2-oxoethyl]amino]-2-oxoacetyl]-2,13-dioxo-1,12-diazabicyclo[12.3.0]heptadecan-3-yl]carbamate
• SMILES: CC(C)COC(=O)N[C@H]1CCCCCCCC(C(=O)C(=O)NCC(=O)NC2C=CC=CC2)NC(=O)[C@@H]2CCCN2C1=O
• InChI: InChI=1S/C30H45N5O7/c1-20(2)19-42-30(41)34-23-15-10-5-3-4-9-14-22(33-27(38)24-16-11-17-35(24)29(23)40)26(37)28(39)31-18-25(36)32-21-12-7-6-8-13-21/h6-8,12,20-24H,3-5,9-11,13-19H2,1-2H3,(H,31,39)(H,32,36)(H,33,38)(H,34,41)/t21?,22?,23-,24-/m0/s1
• InChIKey: JMHGXTMSGYKUIH-MXXWWZHRSA-N
• XLogP: 1.64
• TPSA: 163.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.72
LogP ≤ 5	1.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[(3S,14S)-11-[2-[[2-(cyclohexa-2,4-dien-1-ylamino)-2-oxoethyl]amino]-2-oxoacetyl]-2,13-dioxo-1,12-diazabicyclo[12.3.0]heptadecan-3-yl]carbamate?

The IUPAC name of 2-methylpropyl N-[(3S,14S)-11-[2-[[2-(cyclohexa-2,4-dien-1-ylamino)-2-oxoethyl]amino]-2-oxoacetyl]-2,13-dioxo-1,12-diazabicyclo[12.3.0]heptadecan-3-yl]carbamate (CID 143801226) is 2-methylpropyl N-[(3S,14S)-11-[2-[[2-(cyclohexa-2,4-dien-1-ylamino)-2-oxoethyl]amino]-2-oxoacetyl]-2,13-dioxo-1,12-diazabicyclo[12.3.0]heptadecan-3-yl]carbamate.

What is the SMILES notation for 2-methylpropyl N-[(3S,14S)-11-[2-[[2-(cyclohexa-2,4-dien-1-ylamino)-2-oxoethyl]amino]-2-oxoacetyl]-2,13-dioxo-1,12-diazabicyclo[12.3.0]heptadecan-3-yl]carbamate?

The canonical SMILES for 2-methylpropyl N-[(3S,14S)-11-[2-[[2-(cyclohexa-2,4-dien-1-ylamino)-2-oxoethyl]amino]-2-oxoacetyl]-2,13-dioxo-1,12-diazabicyclo[12.3.0]heptadecan-3-yl]carbamate is CC(C)COC(=O)N[C@H]1CCCCCCCC(C(=O)C(=O)NCC(=O)NC2C=CC=CC2)NC(=O)[C@@H]2CCCN2C1=O.

What is the InChIKey of 2-methylpropyl N-[(3S,14S)-11-[2-[[2-(cyclohexa-2,4-dien-1-ylamino)-2-oxoethyl]amino]-2-oxoacetyl]-2,13-dioxo-1,12-diazabicyclo[12.3.0]heptadecan-3-yl]carbamate?

The InChIKey is JMHGXTMSGYKUIH-MXXWWZHRSA-N. The full InChI is InChI=1S/C30H45N5O7/c1-20(2)19-42-30(41)34-23-15-10-5-3-4-9-14-22(33-27(38)24-16-11-17-35(24)29(23)40)26(37)28(39)31-18-25(36)32-21-12-7-6-8-13-21/h6-8,12,20-24H,3-5,9-11,13-19H2,1-2H3,(H,31,39)(H,32,36)(H,33,38)(H,34,41)/t21?,22?,23-,24-/m0/s1.

What are the key properties of 2-methylpropyl N-[(3S,14S)-11-[2-[[2-(cyclohexa-2,4-dien-1-ylamino)-2-oxoethyl]amino]-2-oxoacetyl]-2,13-dioxo-1,12-diazabicyclo[12.3.0]heptadecan-3-yl]carbamate?

2-methylpropyl N-[(3S,14S)-11-[2-[[2-(cyclohexa-2,4-dien-1-ylamino)-2-oxoethyl]amino]-2-oxoacetyl]-2,13-dioxo-1,12-diazabicyclo[12.3.0]heptadecan-3-yl]carbamate has a molecular weight of 587.72 g/mol, XLogP of 1.64, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl N-[(3S,14S)-11-[2-[[2-(cyclohexa-2,4-dien-1-ylamino)-2-oxoethyl]amino]-2-oxoacetyl]-2,13-dioxo-1,12-diazabicyclo[12.3.0]heptadecan-3-yl]carbamate is sourced from PubChem (CID 143801226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).