(7S,10S)-N-[[3-(2,4-dioxopentan-3-yl)phenyl]methyl]-7-[[(2S)-2-(methylamino)propanoyl]amino]-8-oxo-9-azatricyclo[7.3.0.01,3]dodecane-10-carboxamide

C28H38N4O5 — CID 148994142

About (7S,10S)-N-[[3-(2,4-dioxopentan-3-yl)phenyl]methyl]-7-[[(2S)-2-(methylamino)propanoyl]amino]-8-oxo-9-azatricyclo[7.3.0.01,3]dodecane-10-carboxamide

(7S,10S)-N-[[3-(2,4-dioxopentan-3-yl)phenyl]methyl]-7-[[(2S)-2-(methylamino)propanoyl]amino]-8-oxo-9-azatricyclo[7.3.0.01,3]dodecane-10-carboxamide (PubChem CID 148994142) has the molecular formula C28H38N4O5 and a molecular weight of 510.64 g/mol. Its IUPAC name is (7S,10S)-N-[[3-(2,4-dioxopentan-3-yl)phenyl]methyl]-7-[[(2S)-2-(methylamino)propanoyl]amino]-8-oxo-9-azatricyclo[7.3.0.01,3]dodecane-10-carboxamide.

Molecular Properties

• Compound Name: (7S,10S)-N-[[3-(2,4-dioxopentan-3-yl)phenyl]methyl]-7-[[(2S)-2-(methylamino)propanoyl]amino]-8-oxo-9-azatricyclo[7.3.0.01,3]dodecane-10-carboxamide
• PubChem CID: 148994142
• Molecular Formula: C28H38N4O5
• Molecular Weight: 510.64 g/mol
• Exact Mass: 510.28
• IUPAC Name: (7S,10S)-N-[[3-(2,4-dioxopentan-3-yl)phenyl]methyl]-7-[[(2S)-2-(methylamino)propanoyl]amino]-8-oxo-9-azatricyclo[7.3.0.01,3]dodecane-10-carboxamide
• SMILES: CN[C@@H](C)C(=O)N[C@H]1CCCC2CC23CC[C@@H](C(=O)NCc2cccc(C(C(C)=O)C(C)=O)c2)N3C1=O
• InChI: InChI=1S/C28H38N4O5/c1-16(29-4)25(35)31-22-10-6-9-21-14-28(21)12-11-23(32(28)27(22)37)26(36)30-15-19-7-5-8-20(13-19)24(17(2)33)18(3)34/h5,7-8,13,16,21-24,29H,6,9-12,14-15H2,1-4H3,(H,30,36)(H,31,35)/t16-,21?,22-,23-,28?/m0/s1
• InChIKey: PYGSEGPWLAZZCD-ABDCRPQVSA-N
• XLogP: 1.59
• TPSA: 124.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.64
LogP ≤ 5	1.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7S,10S)-N-[[3-(2,4-dioxopentan-3-yl)phenyl]methyl]-7-[[(2S)-2-(methylamino)propanoyl]amino]-8-oxo-9-azatricyclo[7.3.0.01,3]dodecane-10-carboxamide?

The IUPAC name of (7S,10S)-N-[[3-(2,4-dioxopentan-3-yl)phenyl]methyl]-7-[[(2S)-2-(methylamino)propanoyl]amino]-8-oxo-9-azatricyclo[7.3.0.01,3]dodecane-10-carboxamide (CID 148994142) is (7S,10S)-N-[[3-(2,4-dioxopentan-3-yl)phenyl]methyl]-7-[[(2S)-2-(methylamino)propanoyl]amino]-8-oxo-9-azatricyclo[7.3.0.01,3]dodecane-10-carboxamide.

What is the SMILES notation for (7S,10S)-N-[[3-(2,4-dioxopentan-3-yl)phenyl]methyl]-7-[[(2S)-2-(methylamino)propanoyl]amino]-8-oxo-9-azatricyclo[7.3.0.01,3]dodecane-10-carboxamide?

The canonical SMILES for (7S,10S)-N-[[3-(2,4-dioxopentan-3-yl)phenyl]methyl]-7-[[(2S)-2-(methylamino)propanoyl]amino]-8-oxo-9-azatricyclo[7.3.0.01,3]dodecane-10-carboxamide is CN[C@@H](C)C(=O)N[C@H]1CCCC2CC23CC[C@@H](C(=O)NCc2cccc(C(C(C)=O)C(C)=O)c2)N3C1=O.

What is the InChIKey of (7S,10S)-N-[[3-(2,4-dioxopentan-3-yl)phenyl]methyl]-7-[[(2S)-2-(methylamino)propanoyl]amino]-8-oxo-9-azatricyclo[7.3.0.01,3]dodecane-10-carboxamide?

The InChIKey is PYGSEGPWLAZZCD-ABDCRPQVSA-N. The full InChI is InChI=1S/C28H38N4O5/c1-16(29-4)25(35)31-22-10-6-9-21-14-28(21)12-11-23(32(28)27(22)37)26(36)30-15-19-7-5-8-20(13-19)24(17(2)33)18(3)34/h5,7-8,13,16,21-24,29H,6,9-12,14-15H2,1-4H3,(H,30,36)(H,31,35)/t16-,21?,22-,23-,28?/m0/s1.

What are the key properties of (7S,10S)-N-[[3-(2,4-dioxopentan-3-yl)phenyl]methyl]-7-[[(2S)-2-(methylamino)propanoyl]amino]-8-oxo-9-azatricyclo[7.3.0.01,3]dodecane-10-carboxamide?

(7S,10S)-N-[[3-(2,4-dioxopentan-3-yl)phenyl]methyl]-7-[[(2S)-2-(methylamino)propanoyl]amino]-8-oxo-9-azatricyclo[7.3.0.01,3]dodecane-10-carboxamide has a molecular weight of 510.64 g/mol, XLogP of 1.59, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (7S,10S)-N-[[3-(2,4-dioxopentan-3-yl)phenyl]methyl]-7-[[(2S)-2-(methylamino)propanoyl]amino]-8-oxo-9-azatricyclo[7.3.0.01,3]dodecane-10-carboxamide is sourced from PubChem (CID 148994142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).