(4E,7S,10S,13S)-13-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-10-benzyl-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carboxylic acid

C35H47N5O7 — CID 162665730

About (4E,7S,10S,13S)-13-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-10-benzyl-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carboxylic acid

(4E,7S,10S,13S)-13-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-10-benzyl-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carboxylic acid (PubChem CID 162665730) has the molecular formula C35H47N5O7 and a molecular weight of 649.79 g/mol. Its IUPAC name is (4E,7S,10S,13S)-13-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-10-benzyl-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carboxylic acid.

Molecular Properties

• Compound Name: (4E,7S,10S,13S)-13-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-10-benzyl-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carboxylic acid
• PubChem CID: 162665730
• Molecular Formula: C35H47N5O7
• Molecular Weight: 649.79 g/mol
• Exact Mass: 649.35
• IUPAC Name: (4E,7S,10S,13S)-13-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-10-benzyl-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carboxylic acid
• SMILES: CC(C)C[C@H](N)C(=O)N[C@H](C(=O)N[C@H]1Cc2ccc(cc2)OC/C=C/C[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O)C(C)C
• InChI: InChI=1S/C35H47N5O7/c1-21(2)18-26(36)31(41)40-30(22(3)4)34(44)39-29-20-24-13-15-25(16-14-24)47-17-9-8-12-27(35(45)46)37-32(42)28(38-33(29)43)19-23-10-6-5-7-11-23/h5-11,13-16,21-22,26-30H,12,17-20,36H2,1-4H3,(H,37,42)(H,38,43)(H,39,44)(H,40,41)(H,45,46)/b9-8+/t26-,27-,28-,29-,30-/m0/s1
• InChIKey: JRQGIIBTUSENSH-GIWRAAFCSA-N
• XLogP: 1.86
• TPSA: 188.95 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.79
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4E,7S,10S,13S)-13-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-10-benzyl-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carboxylic acid?

The IUPAC name of (4E,7S,10S,13S)-13-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-10-benzyl-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carboxylic acid (CID 162665730) is (4E,7S,10S,13S)-13-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-10-benzyl-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carboxylic acid.

What is the SMILES notation for (4E,7S,10S,13S)-13-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-10-benzyl-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carboxylic acid?

The canonical SMILES for (4E,7S,10S,13S)-13-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-10-benzyl-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carboxylic acid is CC(C)C[C@H](N)C(=O)N[C@H](C(=O)N[C@H]1Cc2ccc(cc2)OC/C=C/C[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O)C(C)C.

What is the InChIKey of (4E,7S,10S,13S)-13-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-10-benzyl-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carboxylic acid?

The InChIKey is JRQGIIBTUSENSH-GIWRAAFCSA-N. The full InChI is InChI=1S/C35H47N5O7/c1-21(2)18-26(36)31(41)40-30(22(3)4)34(44)39-29-20-24-13-15-25(16-14-24)47-17-9-8-12-27(35(45)46)37-32(42)28(38-33(29)43)19-23-10-6-5-7-11-23/h5-11,13-16,21-22,26-30H,12,17-20,36H2,1-4H3,(H,37,42)(H,38,43)(H,39,44)(H,40,41)(H,45,46)/b9-8+/t26-,27-,28-,29-,30-/m0/s1.

What are the key properties of (4E,7S,10S,13S)-13-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-10-benzyl-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carboxylic acid?

(4E,7S,10S,13S)-13-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-10-benzyl-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carboxylic acid has a molecular weight of 649.79 g/mol, XLogP of 1.86, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,7S,10S,13S)-13-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-10-benzyl-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carboxylic acid is sourced from PubChem (CID 162665730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).