(2S)-2-[[(2S)-2-[[(4Z,7S,10S,13S)-7-amino-8,11-dioxo-10-propan-2-yl-2-oxa-9,12-diazabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-13-carbonyl]amino]-3-phenylpropanoyl]amino]propanoic acid

C32H41N5O7 — CID 177453207

About (2S)-2-[[(2S)-2-[[(4Z,7S,10S,13S)-7-amino-8,11-dioxo-10-propan-2-yl-2-oxa-9,12-diazabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-13-carbonyl]amino]-3-phenylpropanoyl]amino]propanoic acid

(2S)-2-[[(2S)-2-[[(4Z,7S,10S,13S)-7-amino-8,11-dioxo-10-propan-2-yl-2-oxa-9,12-diazabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-13-carbonyl]amino]-3-phenylpropanoyl]amino]propanoic acid (PubChem CID 177453207) has the molecular formula C32H41N5O7 and a molecular weight of 607.71 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(4Z,7S,10S,13S)-7-amino-8,11-dioxo-10-propan-2-yl-2-oxa-9,12-diazabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-13-carbonyl]amino]-3-phenylpropanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(4Z,7S,10S,13S)-7-amino-8,11-dioxo-10-propan-2-yl-2-oxa-9,12-diazabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-13-carbonyl]amino]-3-phenylpropanoyl]amino]propanoic acid
• PubChem CID: 177453207
• Molecular Formula: C32H41N5O7
• Molecular Weight: 607.71 g/mol
• Exact Mass: 607.30
• IUPAC Name: (2S)-2-[[(2S)-2-[[(4Z,7S,10S,13S)-7-amino-8,11-dioxo-10-propan-2-yl-2-oxa-9,12-diazabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-13-carbonyl]amino]-3-phenylpropanoyl]amino]propanoic acid
• SMILES: CC(C)[C@@H]1NC(=O)[C@@H](N)C/C=C\COc2ccc(cc2)C[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)O)NC1=O
• InChI: InChI=1S/C32H41N5O7/c1-19(2)27-31(41)36-26(18-22-12-14-23(15-13-22)44-16-8-7-11-24(33)28(38)37-27)30(40)35-25(17-21-9-5-4-6-10-21)29(39)34-20(3)32(42)43/h4-10,12-15,19-20,24-27H,11,16-18,33H2,1-3H3,(H,34,39)(H,35,40)(H,36,41)(H,37,38)(H,42,43)/b8-7-/t20-,24-,25-,26-,27-/m0/s1
• InChIKey: KZPHMGVWLDNUBK-ATGFAVKKSA-N
• XLogP: 0.84
• TPSA: 188.95 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.71
LogP ≤ 5	0.84
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 (2S)-2-[[(2S)-2-[[(4Z,7S,10S,13S)-7-amino-8,11-dioxo-10-propan-2-yl-2-oxa-9,12-diazabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-13-carbonyl]amino]-3-phenylpropanoyl]amino]propanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(4Z,7S,10S,13S)-7-amino-8,11-dioxo-10-propan-2-yl-2-oxa-9,12-diazabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-13-carbonyl]amino]-3-phenylpropanoyl]amino]propanoic acid (CID 177453207) is (2S)-2-[[(2S)-2-[[(4Z,7S,10S,13S)-7-amino-8,11-dioxo-10-propan-2-yl-2-oxa-9,12-diazabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-13-carbonyl]amino]-3-phenylpropanoyl]amino]propanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(4Z,7S,10S,13S)-7-amino-8,11-dioxo-10-propan-2-yl-2-oxa-9,12-diazabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-13-carbonyl]amino]-3-phenylpropanoyl]amino]propanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(4Z,7S,10S,13S)-7-amino-8,11-dioxo-10-propan-2-yl-2-oxa-9,12-diazabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-13-carbonyl]amino]-3-phenylpropanoyl]amino]propanoic acid is CC(C)[C@@H]1NC(=O)[C@@H](N)C/C=C\COc2ccc(cc2)C[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)O)NC1=O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(4Z,7S,10S,13S)-7-amino-8,11-dioxo-10-propan-2-yl-2-oxa-9,12-diazabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-13-carbonyl]amino]-3-phenylpropanoyl]amino]propanoic acid?

The InChIKey is KZPHMGVWLDNUBK-ATGFAVKKSA-N. The full InChI is InChI=1S/C32H41N5O7/c1-19(2)27-31(41)36-26(18-22-12-14-23(15-13-22)44-16-8-7-11-24(33)28(38)37-27)30(40)35-25(17-21-9-5-4-6-10-21)29(39)34-20(3)32(42)43/h4-10,12-15,19-20,24-27H,11,16-18,33H2,1-3H3,(H,34,39)(H,35,40)(H,36,41)(H,37,38)(H,42,43)/b8-7-/t20-,24-,25-,26-,27-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(4Z,7S,10S,13S)-7-amino-8,11-dioxo-10-propan-2-yl-2-oxa-9,12-diazabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-13-carbonyl]amino]-3-phenylpropanoyl]amino]propanoic acid?

(2S)-2-[[(2S)-2-[[(4Z,7S,10S,13S)-7-amino-8,11-dioxo-10-propan-2-yl-2-oxa-9,12-diazabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-13-carbonyl]amino]-3-phenylpropanoyl]amino]propanoic acid has a molecular weight of 607.71 g/mol, XLogP of 0.84, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(4Z,7S,10S,13S)-7-amino-8,11-dioxo-10-propan-2-yl-2-oxa-9,12-diazabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-13-carbonyl]amino]-3-phenylpropanoyl]amino]propanoic acid is sourced from PubChem (CID 177453207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).