(2S)-3-[8-[3-(1H-benzimidazol-2-ylamino)propanoyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]-2-(phenylmethoxycarbonylamino)propanoic acid

C28H31N7O7 — CID 70024075

About (2S)-3-[8-[3-(1H-benzimidazol-2-ylamino)propanoyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]-2-(phenylmethoxycarbonylamino)propanoic acid

(2S)-3-[8-[3-(1H-benzimidazol-2-ylamino)propanoyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]-2-(phenylmethoxycarbonylamino)propanoic acid (PubChem CID 70024075) has the molecular formula C28H31N7O7 and a molecular weight of 577.60 g/mol. Its IUPAC name is (2S)-3-[8-[3-(1H-benzimidazol-2-ylamino)propanoyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]-2-(phenylmethoxycarbonylamino)propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[8-[3-(1H-benzimidazol-2-ylamino)propanoyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]-2-(phenylmethoxycarbonylamino)propanoic acid
• PubChem CID: 70024075
• Molecular Formula: C28H31N7O7
• Molecular Weight: 577.60 g/mol
• Exact Mass: 577.23
• IUPAC Name: (2S)-3-[8-[3-(1H-benzimidazol-2-ylamino)propanoyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]-2-(phenylmethoxycarbonylamino)propanoic acid
• SMILES: O=C(N[C@@H](CN1C(=O)NC2(CCN(C(=O)CCNc3nc4ccccc4[nH]3)CC2)C1=O)C(=O)O)OCc1ccccc1
• InChI: InChI=1S/C28H31N7O7/c36-22(10-13-29-25-30-19-8-4-5-9-20(19)31-25)34-14-11-28(12-15-34)24(39)35(26(40)33-28)16-21(23(37)38)32-27(41)42-17-18-6-2-1-3-7-18/h1-9,21H,10-17H2,(H,32,41)(H,33,40)(H,37,38)(H2,29,30,31)/t21-/m0/s1
• InChIKey: KYEQIIFIGGUTSA-NRFANRHFSA-N
• XLogP: 1.66
• TPSA: 186.06 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.60
LogP ≤ 5	1.66
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[8-[3-(1H-benzimidazol-2-ylamino)propanoyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]-2-(phenylmethoxycarbonylamino)propanoic acid?

The IUPAC name of (2S)-3-[8-[3-(1H-benzimidazol-2-ylamino)propanoyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]-2-(phenylmethoxycarbonylamino)propanoic acid (CID 70024075) is (2S)-3-[8-[3-(1H-benzimidazol-2-ylamino)propanoyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]-2-(phenylmethoxycarbonylamino)propanoic acid.

What is the SMILES notation for (2S)-3-[8-[3-(1H-benzimidazol-2-ylamino)propanoyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]-2-(phenylmethoxycarbonylamino)propanoic acid?

The canonical SMILES for (2S)-3-[8-[3-(1H-benzimidazol-2-ylamino)propanoyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]-2-(phenylmethoxycarbonylamino)propanoic acid is O=C(N[C@@H](CN1C(=O)NC2(CCN(C(=O)CCNc3nc4ccccc4[nH]3)CC2)C1=O)C(=O)O)OCc1ccccc1.

What is the InChIKey of (2S)-3-[8-[3-(1H-benzimidazol-2-ylamino)propanoyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]-2-(phenylmethoxycarbonylamino)propanoic acid?

The InChIKey is KYEQIIFIGGUTSA-NRFANRHFSA-N. The full InChI is InChI=1S/C28H31N7O7/c36-22(10-13-29-25-30-19-8-4-5-9-20(19)31-25)34-14-11-28(12-15-34)24(39)35(26(40)33-28)16-21(23(37)38)32-27(41)42-17-18-6-2-1-3-7-18/h1-9,21H,10-17H2,(H,32,41)(H,33,40)(H,37,38)(H2,29,30,31)/t21-/m0/s1.

What are the key properties of (2S)-3-[8-[3-(1H-benzimidazol-2-ylamino)propanoyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]-2-(phenylmethoxycarbonylamino)propanoic acid?

(2S)-3-[8-[3-(1H-benzimidazol-2-ylamino)propanoyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]-2-(phenylmethoxycarbonylamino)propanoic acid has a molecular weight of 577.60 g/mol, XLogP of 1.66, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[8-[3-(1H-benzimidazol-2-ylamino)propanoyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]-2-(phenylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 70024075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).