(2S)-3-[acetyl-[5-[3-(5H-[1,3]dioxolo[4,5-f]benzimidazol-6-ylamino)propyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid

C27H29N7O9 — CID 91206137

IUPAC(2S)-3-[acetyl-[5-[3-(5H-[1,3]dioxolo[4,5-f]benzimidazol-6-ylamino)propyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESCC(=O)N(C[C@H](NC(=O)OCc1ccccc1)C(=O)O)n1c(O)c(CCCNc2nc3cc4c(cc3[nH]2)OCO4)[nH]c1=O
InChIInChI=1S/C27H29N7O9/c1-15(35)33(12-20(24(37)38)32-27(40)41-13-16-6-3-2-4-7-16)34-23(36)17(31-26(34)39)8-5-9-28-25-29-18-10-21-22(43-14-42-21)11-19(18)30-25/h2-4,6-7,10-11,20,36H,5,8-9,12-14H2,1H3,(H,31,39)(H,32,40)(H,37,38)(H2,28,29,30)/t20-/m0/s1
InChIKeyURCABEMSKZNEFR-FQEVSTJZSA-N
MW595.57 g/mol
LogP1.40
Rot. Bonds12

About (2S)-3-[acetyl-[5-[3-(5H-[1,3]dioxolo[4,5-f]benzimidazol-6-ylamino)propyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid

(2S)-3-[acetyl-[5-[3-(5H-[1,3]dioxolo[4,5-f]benzimidazol-6-ylamino)propyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid (PubChem CID 91206137) has the molecular formula C27H29N7O9 and a molecular weight of 595.57 g/mol. Its IUPAC name is (2S)-3-[acetyl-[5-[3-(5H-[1,3]dioxolo[4,5-f]benzimidazol-6-ylamino)propyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-[acetyl-[5-[3-(5H-[1,3]dioxolo[4,5-f]benzimidazol-6-ylamino)propyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
PubChem CID91206137
Molecular FormulaC27H29N7O9
Molecular Weight595.57 g/mol
Exact Mass595.20
IUPAC Name(2S)-3-[acetyl-[5-[3-(5H-[1,3]dioxolo[4,5-f]benzimidazol-6-ylamino)propyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESCC(=O)N(C[C@H](NC(=O)OCc1ccccc1)C(=O)O)n1c(O)c(CCCNc2nc3cc4c(cc3[nH]2)OCO4)[nH]c1=O
InChIInChI=1S/C27H29N7O9/c1-15(35)33(12-20(24(37)38)32-27(40)41-13-16-6-3-2-4-7-16)34-23(36)17(31-26(34)39)8-5-9-28-25-29-18-10-21-22(43-14-42-21)11-19(18)30-25/h2-4,6-7,10-11,20,36H,5,8-9,12-14H2,1H3,(H,31,39)(H,32,40)(H,37,38)(H2,28,29,30)/t20-/m0/s1
InChIKeyURCABEMSKZNEFR-FQEVSTJZSA-N
XLogP1.40
TPSA213.13 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500595.57
LogP ≤ 51.40
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2S)-3-[acetyl-[5-[3-(5H-[1,3]dioxolo[4,5-f]benzimidazol-6-ylamino)propyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid with MolForge

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Related Compounds

2-[3-[acetyl-[(2S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(phenylmethoxycarbonylamino)propyl]amino]-4-hydroxy-2-oxo-1H-imidazol-5-yl]acetic acid
CID 91517527
3-[[2-[5-[3-(1H-benzimidazol-2-ylamino)propyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)propanoate
CID 91931231
phenylmethoxycarbonylamino 2-[[acetyl-[5-[(2S)-2-amino-3-(1H-benzimidazol-2-yl)propyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]amino]methyl]-3,3-dimethylbutanoate
CID 91587271
3-(1,3-benzodioxol-5-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 13232594
(2S)-3-(dimethylamino)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 11747521
3-[[2-[4-[3-(1H-benzimidazol-2-ylamino)propyl]-3-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22993657
(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
benzyl N-[(E)-1-(1,3-benzodioxol-5-yl)-3-[dimethyl(phenyl)silyl]prop-2-enyl]carbamate
CID 122214445
(2S)-3-[acetyl-[5-[2-amino-3-(1H-benzimidazol-2-yl)propyl]-4-hydroxy-2-sulfanylidene-1H-imidazol-3-yl]amino]-2-(1-adamantylmethoxycarbonylamino)propanoic acid
CID 91281316
methyl (2S)-3-[8-[3-(1H-benzimidazol-2-ylamino)propanoyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]-2-(phenylmethoxycarbonylamino)propanoate
CID 70024061
(2S)-5-[acetyl(hydroxy)amino]-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 10671382
5-(1,3-benzodioxol-5-ylamino)-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 146629659

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[acetyl-[5-[3-(5H-[1,3]dioxolo[4,5-f]benzimidazol-6-ylamino)propyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid?
The IUPAC name of (2S)-3-[acetyl-[5-[3-(5H-[1,3]dioxolo[4,5-f]benzimidazol-6-ylamino)propyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid (CID 91206137) is (2S)-3-[acetyl-[5-[3-(5H-[1,3]dioxolo[4,5-f]benzimidazol-6-ylamino)propyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for (2S)-3-[acetyl-[5-[3-(5H-[1,3]dioxolo[4,5-f]benzimidazol-6-ylamino)propyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for (2S)-3-[acetyl-[5-[3-(5H-[1,3]dioxolo[4,5-f]benzimidazol-6-ylamino)propyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid is CC(=O)N(C[C@H](NC(=O)OCc1ccccc1)C(=O)O)n1c(O)c(CCCNc2nc3cc4c(cc3[nH]2)OCO4)[nH]c1=O.
What is the InChIKey of (2S)-3-[acetyl-[5-[3-(5H-[1,3]dioxolo[4,5-f]benzimidazol-6-ylamino)propyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid?
The InChIKey is URCABEMSKZNEFR-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H29N7O9/c1-15(35)33(12-20(24(37)38)32-27(40)41-13-16-6-3-2-4-7-16)34-23(36)17(31-26(34)39)8-5-9-28-25-29-18-10-21-22(43-14-42-21)11-19(18)30-25/h2-4,6-7,10-11,20,36H,5,8-9,12-14H2,1H3,(H,31,39)(H,32,40)(H,37,38)(H2,28,29,30)/t20-/m0/s1.
What are the key properties of (2S)-3-[acetyl-[5-[3-(5H-[1,3]dioxolo[4,5-f]benzimidazol-6-ylamino)propyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid?
(2S)-3-[acetyl-[5-[3-(5H-[1,3]dioxolo[4,5-f]benzimidazol-6-ylamino)propyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid has a molecular weight of 595.57 g/mol, XLogP of 1.40, 12 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[acetyl-[5-[3-(5H-[1,3]dioxolo[4,5-f]benzimidazol-6-ylamino)propyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 91206137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).