1H-benzimidazol-2-ylmethyl (E,4R)-7-amino-4-[[(2S)-3-(4-fluorophenyl)-2-[[(2S)-3-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate

C34H38FN7O7 — CID 71455115

IUPAC1H-benzimidazol-2-ylmethyl (E,4R)-7-amino-4-[[(2S)-3-(4-fluorophenyl)-2-[[(2S)-3-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate
SMILESCc1cc(C(=O)N[C@H](C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N[C@@H](/C=C/C(=O)OCc2nc3ccccc3[nH]2)CCC(N)=O)C(C)C)no1
InChIInChI=1S/C34H38FN7O7/c1-19(2)31(41-33(46)27-16-20(3)49-42-27)34(47)40-26(17-21-8-10-22(35)11-9-21)32(45)37-23(12-14-28(36)43)13-15-30(44)48-18-29-38-24-6-4-5-7-25(24)39-29/h4-11,13,15-16,19,23,26,31H,12,14,17-18H2,1-3H3,(H2,36,43)(H,37,45)(H,38,39)(H,40,47)(H,41,46)/b15-13+/t23-,26+,31+/m1/s1
InChIKeyPQRAKZHCVWZICS-BUYAPOCTSA-N
MW675.72 g/mol
LogP2.53
Rot. Bonds16

About 1H-benzimidazol-2-ylmethyl (E,4R)-7-amino-4-[[(2S)-3-(4-fluorophenyl)-2-[[(2S)-3-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate

1H-benzimidazol-2-ylmethyl (E,4R)-7-amino-4-[[(2S)-3-(4-fluorophenyl)-2-[[(2S)-3-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate (PubChem CID 71455115) has the molecular formula C34H38FN7O7 and a molecular weight of 675.72 g/mol. Its IUPAC name is 1H-benzimidazol-2-ylmethyl (E,4R)-7-amino-4-[[(2S)-3-(4-fluorophenyl)-2-[[(2S)-3-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate.

Molecular Properties

Compound Name1H-benzimidazol-2-ylmethyl (E,4R)-7-amino-4-[[(2S)-3-(4-fluorophenyl)-2-[[(2S)-3-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate
PubChem CID71455115
Molecular FormulaC34H38FN7O7
Molecular Weight675.72 g/mol
Exact Mass675.28
IUPAC Name1H-benzimidazol-2-ylmethyl (E,4R)-7-amino-4-[[(2S)-3-(4-fluorophenyl)-2-[[(2S)-3-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate
SMILESCc1cc(C(=O)N[C@H](C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N[C@@H](/C=C/C(=O)OCc2nc3ccccc3[nH]2)CCC(N)=O)C(C)C)no1
InChIInChI=1S/C34H38FN7O7/c1-19(2)31(41-33(46)27-16-20(3)49-42-27)34(47)40-26(17-21-8-10-22(35)11-9-21)32(45)37-23(12-14-28(36)43)13-15-30(44)48-18-29-38-24-6-4-5-7-25(24)39-29/h4-11,13,15-16,19,23,26,31H,12,14,17-18H2,1-3H3,(H2,36,43)(H,37,45)(H,38,39)(H,40,47)(H,41,46)/b15-13+/t23-,26+,31+/m1/s1
InChIKeyPQRAKZHCVWZICS-BUYAPOCTSA-N
XLogP2.53
TPSA211.40 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500675.72
LogP ≤ 52.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1H-benzimidazol-2-ylmethyl (E,4R)-7-amino-4-[[(2S)-3-(4-fluorophenyl)-2-[[(2S)-3-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazol-2-ylmethyl (E,4R)-7-amino-4-[[(2S)-3-(4-fluorophenyl)-2-[[(2S)-3-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate?
The IUPAC name of 1H-benzimidazol-2-ylmethyl (E,4R)-7-amino-4-[[(2S)-3-(4-fluorophenyl)-2-[[(2S)-3-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate (CID 71455115) is 1H-benzimidazol-2-ylmethyl (E,4R)-7-amino-4-[[(2S)-3-(4-fluorophenyl)-2-[[(2S)-3-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate.
What is the SMILES notation for 1H-benzimidazol-2-ylmethyl (E,4R)-7-amino-4-[[(2S)-3-(4-fluorophenyl)-2-[[(2S)-3-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate?
The canonical SMILES for 1H-benzimidazol-2-ylmethyl (E,4R)-7-amino-4-[[(2S)-3-(4-fluorophenyl)-2-[[(2S)-3-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate is Cc1cc(C(=O)N[C@H](C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N[C@@H](/C=C/C(=O)OCc2nc3ccccc3[nH]2)CCC(N)=O)C(C)C)no1.
What is the InChIKey of 1H-benzimidazol-2-ylmethyl (E,4R)-7-amino-4-[[(2S)-3-(4-fluorophenyl)-2-[[(2S)-3-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate?
The InChIKey is PQRAKZHCVWZICS-BUYAPOCTSA-N. The full InChI is InChI=1S/C34H38FN7O7/c1-19(2)31(41-33(46)27-16-20(3)49-42-27)34(47)40-26(17-21-8-10-22(35)11-9-21)32(45)37-23(12-14-28(36)43)13-15-30(44)48-18-29-38-24-6-4-5-7-25(24)39-29/h4-11,13,15-16,19,23,26,31H,12,14,17-18H2,1-3H3,(H2,36,43)(H,37,45)(H,38,39)(H,40,47)(H,41,46)/b15-13+/t23-,26+,31+/m1/s1.
What are the key properties of 1H-benzimidazol-2-ylmethyl (E,4R)-7-amino-4-[[(2S)-3-(4-fluorophenyl)-2-[[(2S)-3-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate?
1H-benzimidazol-2-ylmethyl (E,4R)-7-amino-4-[[(2S)-3-(4-fluorophenyl)-2-[[(2S)-3-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate has a molecular weight of 675.72 g/mol, XLogP of 2.53, 16 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-benzimidazol-2-ylmethyl (E,4R)-7-amino-4-[[(2S)-3-(4-fluorophenyl)-2-[[(2S)-3-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate is sourced from PubChem (CID 71455115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).