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

C30H37N7O7 — CID 91587271

IUPACphenylmethoxycarbonylamino 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
SMILESCC(=O)N(CC(C(=O)ONC(=O)OCc1ccccc1)C(C)(C)C)n1c(O)c(C[C@H](N)Cc2nc3ccccc3[nH]2)[nH]c1=O
InChIInChI=1S/C30H37N7O7/c1-18(38)36(16-21(30(2,3)4)27(40)44-35-29(42)43-17-19-10-6-5-7-11-19)37-26(39)24(34-28(37)41)14-20(31)15-25-32-22-12-8-9-13-23(22)33-25/h5-13,20-21,39H,14-17,31H2,1-4H3,(H,32,33)(H,34,41)(H,35,42)/t20-,21?/m0/s1
InChIKeyRXZDSFBVLBSION-BGERDNNASA-N
MW607.67 g/mol
LogP2.40
Rot. Bonds10

About 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

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 (PubChem CID 91587271) has the molecular formula C30H37N7O7 and a molecular weight of 607.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namephenylmethoxycarbonylamino 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
PubChem CID91587271
Molecular FormulaC30H37N7O7
Molecular Weight607.67 g/mol
Exact Mass607.28
IUPAC Namephenylmethoxycarbonylamino 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
SMILESCC(=O)N(CC(C(=O)ONC(=O)OCc1ccccc1)C(C)(C)C)n1c(O)c(C[C@H](N)Cc2nc3ccccc3[nH]2)[nH]c1=O
InChIInChI=1S/C30H37N7O7/c1-18(38)36(16-21(30(2,3)4)27(40)44-35-29(42)43-17-19-10-6-5-7-11-19)37-26(39)24(34-28(37)41)14-20(31)15-25-32-22-12-8-9-13-23(22)33-25/h5-13,20-21,39H,14-17,31H2,1-4H3,(H,32,33)(H,34,41)(H,35,42)/t20-,21?/m0/s1
InChIKeyRXZDSFBVLBSION-BGERDNNASA-N
XLogP2.40
TPSA197.66 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.67
LogP ≤ 52.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(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
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
benzyl (2R)-3-(1H-benzimidazol-2-yl)-2-(phenylmethoxycarbonylamino)propanoate
CID 10670243
(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
2-amino-3-(1H-benzimidazol-2-yl)propan-1-ol
CID 134585016
3-[[2-[5-[3-(1H-benzimidazol-2-ylamino)propyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)propanoate
CID 91931231
benzyl N-[6-(1H-benzimidazol-2-ylmethylamino)hexyl]carbamate
CID 20577728
benzyl N-[2-[2-(1H-benzimidazol-2-yl)ethylamino]-2-oxoethyl]carbamate
CID 2065366
(2S)-3-(1H-benzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 15176993
3-[[4-[[acetyl(1H-benzimidazol-2-ylmethyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 59948320
benzyl N-[3-(6-fluoro-1H-benzimidazol-2-yl)-2,2-dimethylpropyl]carbamate
CID 68968543
(2S)-2-amino-N-[2-(1H-benzimidazol-2-yl)ethyl]-3,3-dimethylbutanamide;dihydrochloride
CID 119835126

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N(CC(C(=O)ONC(=O)OCc1ccccc1)C(C)(C)C)n1c(O)c(C[C@H](N)Cc2nc3ccccc3[nH]2)[nH]c1=O.
What is the InChIKey of 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?
The InChIKey is RXZDSFBVLBSION-BGERDNNASA-N. The full InChI is InChI=1S/C30H37N7O7/c1-18(38)36(16-21(30(2,3)4)27(40)44-35-29(42)43-17-19-10-6-5-7-11-19)37-26(39)24(34-28(37)41)14-20(31)15-25-32-22-12-8-9-13-23(22)33-25/h5-13,20-21,39H,14-17,31H2,1-4H3,(H,32,33)(H,34,41)(H,35,42)/t20-,21?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 607.67 g/mol, XLogP of 2.40, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91587271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).