(2S)-2-(butoxycarbonylamino)-5-[3-(4-carbamimidoylphenyl)-1-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-5-oxopentanoic acid

C25H34N6O7 — CID 11756777

About (2S)-2-(butoxycarbonylamino)-5-[3-(4-carbamimidoylphenyl)-1-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-5-oxopentanoic acid

(2S)-2-(butoxycarbonylamino)-5-[3-(4-carbamimidoylphenyl)-1-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-5-oxopentanoic acid (PubChem CID 11756777) has the molecular formula C25H34N6O7 and a molecular weight of 530.58 g/mol. Its IUPAC name is (2S)-2-(butoxycarbonylamino)-5-[3-(4-carbamimidoylphenyl)-1-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-(butoxycarbonylamino)-5-[3-(4-carbamimidoylphenyl)-1-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-5-oxopentanoic acid
• PubChem CID: 11756777
• Molecular Formula: C25H34N6O7
• Molecular Weight: 530.58 g/mol
• Exact Mass: 530.25
• IUPAC Name: (2S)-2-(butoxycarbonylamino)-5-[3-(4-carbamimidoylphenyl)-1-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-5-oxopentanoic acid
• SMILES: [H]/N=C(\N)c1ccc(N2C(=O)N(C)C3(CCN(C(=O)CC[C@H](NC(=O)OCCCC)C(=O)O)CC3)C2=O)cc1
• InChI: InChI=1S/C25H34N6O7/c1-3-4-15-38-23(36)28-18(21(33)34)9-10-19(32)30-13-11-25(12-14-30)22(35)31(24(37)29(25)2)17-7-5-16(6-8-17)20(26)27/h5-8,18H,3-4,9-15H2,1-2H3,(H3,26,27)(H,28,36)(H,33,34)/t18-/m0/s1
• InChIKey: UPXHUSNAOBHJAE-SFHVURJKSA-N
• XLogP: 1.49
• TPSA: 186.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.58
LogP ≤ 5	1.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(butoxycarbonylamino)-5-[3-(4-carbamimidoylphenyl)-1-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-5-oxopentanoic acid?

The IUPAC name of (2S)-2-(butoxycarbonylamino)-5-[3-(4-carbamimidoylphenyl)-1-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-5-oxopentanoic acid (CID 11756777) is (2S)-2-(butoxycarbonylamino)-5-[3-(4-carbamimidoylphenyl)-1-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-5-oxopentanoic acid.

What is the SMILES notation for (2S)-2-(butoxycarbonylamino)-5-[3-(4-carbamimidoylphenyl)-1-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-5-oxopentanoic acid?

The canonical SMILES for (2S)-2-(butoxycarbonylamino)-5-[3-(4-carbamimidoylphenyl)-1-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-5-oxopentanoic acid is [H]/N=C(\N)c1ccc(N2C(=O)N(C)C3(CCN(C(=O)CC[C@H](NC(=O)OCCCC)C(=O)O)CC3)C2=O)cc1.

What is the InChIKey of (2S)-2-(butoxycarbonylamino)-5-[3-(4-carbamimidoylphenyl)-1-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-5-oxopentanoic acid?

The InChIKey is UPXHUSNAOBHJAE-SFHVURJKSA-N. The full InChI is InChI=1S/C25H34N6O7/c1-3-4-15-38-23(36)28-18(21(33)34)9-10-19(32)30-13-11-25(12-14-30)22(35)31(24(37)29(25)2)17-7-5-16(6-8-17)20(26)27/h5-8,18H,3-4,9-15H2,1-2H3,(H3,26,27)(H,28,36)(H,33,34)/t18-/m0/s1.

What are the key properties of (2S)-2-(butoxycarbonylamino)-5-[3-(4-carbamimidoylphenyl)-1-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-5-oxopentanoic acid?

(2S)-2-(butoxycarbonylamino)-5-[3-(4-carbamimidoylphenyl)-1-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-5-oxopentanoic acid has a molecular weight of 530.58 g/mol, XLogP of 1.49, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(butoxycarbonylamino)-5-[3-(4-carbamimidoylphenyl)-1-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-5-oxopentanoic acid is sourced from PubChem (CID 11756777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).