(4S,7R,10S,14S)-10-(2-amino-2-oxoethyl)-N-[3-(azepan-1-yl)propyl]-4-methyl-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide

C32H49N7O7 — CID 133077344

About (4S,7R,10S,14S)-10-(2-amino-2-oxoethyl)-N-[3-(azepan-1-yl)propyl]-4-methyl-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide

(4S,7R,10S,14S)-10-(2-amino-2-oxoethyl)-N-[3-(azepan-1-yl)propyl]-4-methyl-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide (PubChem CID 133077344) has the molecular formula C32H49N7O7 and a molecular weight of 643.79 g/mol. Its IUPAC name is (4S,7R,10S,14S)-10-(2-amino-2-oxoethyl)-N-[3-(azepan-1-yl)propyl]-4-methyl-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide.

Molecular Properties

• Compound Name: (4S,7R,10S,14S)-10-(2-amino-2-oxoethyl)-N-[3-(azepan-1-yl)propyl]-4-methyl-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide
• PubChem CID: 133077344
• Molecular Formula: C32H49N7O7
• Molecular Weight: 643.79 g/mol
• Exact Mass: 643.37
• IUPAC Name: (4S,7R,10S,14S)-10-(2-amino-2-oxoethyl)-N-[3-(azepan-1-yl)propyl]-4-methyl-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide
• SMILES: CC(C)[C@H]1NC(=O)[C@H](CC(N)=O)NC(=O)C[C@@H](C(=O)NCCCN2CCCCCC2)NC(=O)c2ccccc2OC[C@H](C)NC1=O
• InChI: InChI=1S/C32H49N7O7/c1-20(2)28-32(45)35-21(3)19-46-25-12-7-6-11-22(25)29(42)37-24(18-27(41)36-23(17-26(33)40)31(44)38-28)30(43)34-13-10-16-39-14-8-4-5-9-15-39/h6-7,11-12,20-21,23-24,28H,4-5,8-10,13-19H2,1-3H3,(H2,33,40)(H,34,43)(H,35,45)(H,36,41)(H,37,42)(H,38,44)/t21-,23-,24-,28+/m0/s1
• InChIKey: GWTASZLRGBMJBZ-YZIKFRCASA-N
• XLogP: -0.04
• TPSA: 201.06 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.79
LogP ≤ 5	-0.04
H-Bond Donors ≤ 5	6
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 (4S,7R,10S,14S)-10-(2-amino-2-oxoethyl)-N-[3-(azepan-1-yl)propyl]-4-methyl-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide?

The IUPAC name of (4S,7R,10S,14S)-10-(2-amino-2-oxoethyl)-N-[3-(azepan-1-yl)propyl]-4-methyl-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide (CID 133077344) is (4S,7R,10S,14S)-10-(2-amino-2-oxoethyl)-N-[3-(azepan-1-yl)propyl]-4-methyl-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide.

What is the SMILES notation for (4S,7R,10S,14S)-10-(2-amino-2-oxoethyl)-N-[3-(azepan-1-yl)propyl]-4-methyl-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide?

The canonical SMILES for (4S,7R,10S,14S)-10-(2-amino-2-oxoethyl)-N-[3-(azepan-1-yl)propyl]-4-methyl-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide is CC(C)[C@H]1NC(=O)[C@H](CC(N)=O)NC(=O)C[C@@H](C(=O)NCCCN2CCCCCC2)NC(=O)c2ccccc2OC[C@H](C)NC1=O.

What is the InChIKey of (4S,7R,10S,14S)-10-(2-amino-2-oxoethyl)-N-[3-(azepan-1-yl)propyl]-4-methyl-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide?

The InChIKey is GWTASZLRGBMJBZ-YZIKFRCASA-N. The full InChI is InChI=1S/C32H49N7O7/c1-20(2)28-32(45)35-21(3)19-46-25-12-7-6-11-22(25)29(42)37-24(18-27(41)36-23(17-26(33)40)31(44)38-28)30(43)34-13-10-16-39-14-8-4-5-9-15-39/h6-7,11-12,20-21,23-24,28H,4-5,8-10,13-19H2,1-3H3,(H2,33,40)(H,34,43)(H,35,45)(H,36,41)(H,37,42)(H,38,44)/t21-,23-,24-,28+/m0/s1.

What are the key properties of (4S,7R,10S,14S)-10-(2-amino-2-oxoethyl)-N-[3-(azepan-1-yl)propyl]-4-methyl-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide?

(4S,7R,10S,14S)-10-(2-amino-2-oxoethyl)-N-[3-(azepan-1-yl)propyl]-4-methyl-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide has a molecular weight of 643.79 g/mol, XLogP of -0.04, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7R,10S,14S)-10-(2-amino-2-oxoethyl)-N-[3-(azepan-1-yl)propyl]-4-methyl-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide is sourced from PubChem (CID 133077344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).