(2S)-2-[[4-[[2-(hydroxymethyl)-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl]-prop-2-ynylamino]benzoyl]amino]pentanedioic acid;methane

C28H30N4O7 — CID 161434360

About (2S)-2-[[4-[[2-(hydroxymethyl)-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl]-prop-2-ynylamino]benzoyl]amino]pentanedioic acid;methane

(2S)-2-[[4-[[2-(hydroxymethyl)-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl]-prop-2-ynylamino]benzoyl]amino]pentanedioic acid;methane (PubChem CID 161434360) has the molecular formula C28H30N4O7 and a molecular weight of 534.57 g/mol. Its IUPAC name is (2S)-2-[[4-[[2-(hydroxymethyl)-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl]-prop-2-ynylamino]benzoyl]amino]pentanedioic acid;methane.

Molecular Properties

• Compound Name: (2S)-2-[[4-[[2-(hydroxymethyl)-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl]-prop-2-ynylamino]benzoyl]amino]pentanedioic acid;methane
• PubChem CID: 161434360
• Molecular Formula: C28H30N4O7
• Molecular Weight: 534.57 g/mol
• Exact Mass: 534.21
• IUPAC Name: (2S)-2-[[4-[[2-(hydroxymethyl)-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl]-prop-2-ynylamino]benzoyl]amino]pentanedioic acid;methane
• SMILES: C.C#CCN(c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)C1CCc2cc3nc(CO)[nH]c(=O)c3cc21
• InChI: InChI=1S/C27H26N4O7.CH4/c1-2-11-31(17-6-3-15(4-7-17)25(35)29-20(27(37)38)8-10-24(33)34)22-9-5-16-12-21-19(13-18(16)22)26(36)30-23(14-32)28-21;/h1,3-4,6-7,12-13,20,22,32H,5,8-11,14H2,(H,29,35)(H,33,34)(H,37,38)(H,28,30,36);1H4/t20-,22?;/m0./s1
• InChIKey: VYLGBFDGAIUXOW-CNAJMHLNSA-N
• XLogP: 2.23
• TPSA: 172.92 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.57
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[[2-(hydroxymethyl)-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl]-prop-2-ynylamino]benzoyl]amino]pentanedioic acid;methane?

The IUPAC name of (2S)-2-[[4-[[2-(hydroxymethyl)-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl]-prop-2-ynylamino]benzoyl]amino]pentanedioic acid;methane (CID 161434360) is (2S)-2-[[4-[[2-(hydroxymethyl)-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl]-prop-2-ynylamino]benzoyl]amino]pentanedioic acid;methane.

What is the SMILES notation for (2S)-2-[[4-[[2-(hydroxymethyl)-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl]-prop-2-ynylamino]benzoyl]amino]pentanedioic acid;methane?

The canonical SMILES for (2S)-2-[[4-[[2-(hydroxymethyl)-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl]-prop-2-ynylamino]benzoyl]amino]pentanedioic acid;methane is C.C#CCN(c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)C1CCc2cc3nc(CO)[nH]c(=O)c3cc21.

What is the InChIKey of (2S)-2-[[4-[[2-(hydroxymethyl)-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl]-prop-2-ynylamino]benzoyl]amino]pentanedioic acid;methane?

The InChIKey is VYLGBFDGAIUXOW-CNAJMHLNSA-N. The full InChI is InChI=1S/C27H26N4O7.CH4/c1-2-11-31(17-6-3-15(4-7-17)25(35)29-20(27(37)38)8-10-24(33)34)22-9-5-16-12-21-19(13-18(16)22)26(36)30-23(14-32)28-21;/h1,3-4,6-7,12-13,20,22,32H,5,8-11,14H2,(H,29,35)(H,33,34)(H,37,38)(H,28,30,36);1H4/t20-,22?;/m0./s1.

What are the key properties of (2S)-2-[[4-[[2-(hydroxymethyl)-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl]-prop-2-ynylamino]benzoyl]amino]pentanedioic acid;methane?

(2S)-2-[[4-[[2-(hydroxymethyl)-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl]-prop-2-ynylamino]benzoyl]amino]pentanedioic acid;methane has a molecular weight of 534.57 g/mol, XLogP of 2.23, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[[2-(hydroxymethyl)-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl]-prop-2-ynylamino]benzoyl]amino]pentanedioic acid;methane is sourced from PubChem (CID 161434360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).