(2S)-1-(cyclobutanecarbonyl)-N-[2-[4-[[(2S)-1-(pyridine-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]-3H-benzimidazol-5-yl]pyrrolidine-2-carboxamide

C34H35N7O4 — CID 66833690

IUPAC(2S)-1-(cyclobutanecarbonyl)-N-[2-[4-[[(2S)-1-(pyridine-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]-3H-benzimidazol-5-yl]pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(-c2nc3ccc(NC(=O)[C@@H]4CCCN4C(=O)C4CCC4)cc3[nH]2)cc1)[C@@H]1CCCN1C(=O)c1cccnc1
InChIInChI=1S/C34H35N7O4/c42-31(28-8-4-18-41(28)34(45)23-7-2-16-35-20-23)36-24-12-10-21(11-13-24)30-38-26-15-14-25(19-27(26)39-30)37-32(43)29-9-3-17-40(29)33(44)22-5-1-6-22/h2,7,10-16,19-20,22,28-29H,1,3-6,8-9,17-18H2,(H,36,42)(H,37,43)(H,38,39)/t28-,29-/m0/s1
InChIKeyVABHVTFAZGVZFL-VMPREFPWSA-N
MW605.70 g/mol
LogP4.60
Rot. Bonds7

About (2S)-1-(cyclobutanecarbonyl)-N-[2-[4-[[(2S)-1-(pyridine-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]-3H-benzimidazol-5-yl]pyrrolidine-2-carboxamide

(2S)-1-(cyclobutanecarbonyl)-N-[2-[4-[[(2S)-1-(pyridine-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]-3H-benzimidazol-5-yl]pyrrolidine-2-carboxamide (PubChem CID 66833690) has the molecular formula C34H35N7O4 and a molecular weight of 605.70 g/mol. Its IUPAC name is (2S)-1-(cyclobutanecarbonyl)-N-[2-[4-[[(2S)-1-(pyridine-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]-3H-benzimidazol-5-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(cyclobutanecarbonyl)-N-[2-[4-[[(2S)-1-(pyridine-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]-3H-benzimidazol-5-yl]pyrrolidine-2-carboxamide
PubChem CID66833690
Molecular FormulaC34H35N7O4
Molecular Weight605.70 g/mol
Exact Mass605.28
IUPAC Name(2S)-1-(cyclobutanecarbonyl)-N-[2-[4-[[(2S)-1-(pyridine-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]-3H-benzimidazol-5-yl]pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(-c2nc3ccc(NC(=O)[C@@H]4CCCN4C(=O)C4CCC4)cc3[nH]2)cc1)[C@@H]1CCCN1C(=O)c1cccnc1
InChIInChI=1S/C34H35N7O4/c42-31(28-8-4-18-41(28)34(45)23-7-2-16-35-20-23)36-24-12-10-21(11-13-24)30-38-26-15-14-25(19-27(26)39-30)37-32(43)29-9-3-17-40(29)33(44)22-5-1-6-22/h2,7,10-16,19-20,22,28-29H,1,3-6,8-9,17-18H2,(H,36,42)(H,37,43)(H,38,39)/t28-,29-/m0/s1
InChIKeyVABHVTFAZGVZFL-VMPREFPWSA-N
XLogP4.60
TPSA140.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.70
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(cyclobutanecarbonyl)-N-[2-[4-[[(2S)-1-(pyridine-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]-3H-benzimidazol-5-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(cyclobutanecarbonyl)-N-[2-[4-[[(2S)-1-(pyridine-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]-3H-benzimidazol-5-yl]pyrrolidine-2-carboxamide (CID 66833690) is (2S)-1-(cyclobutanecarbonyl)-N-[2-[4-[[(2S)-1-(pyridine-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]-3H-benzimidazol-5-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(cyclobutanecarbonyl)-N-[2-[4-[[(2S)-1-(pyridine-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]-3H-benzimidazol-5-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(cyclobutanecarbonyl)-N-[2-[4-[[(2S)-1-(pyridine-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]-3H-benzimidazol-5-yl]pyrrolidine-2-carboxamide is O=C(Nc1ccc(-c2nc3ccc(NC(=O)[C@@H]4CCCN4C(=O)C4CCC4)cc3[nH]2)cc1)[C@@H]1CCCN1C(=O)c1cccnc1.
What is the InChIKey of (2S)-1-(cyclobutanecarbonyl)-N-[2-[4-[[(2S)-1-(pyridine-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]-3H-benzimidazol-5-yl]pyrrolidine-2-carboxamide?
The InChIKey is VABHVTFAZGVZFL-VMPREFPWSA-N. The full InChI is InChI=1S/C34H35N7O4/c42-31(28-8-4-18-41(28)34(45)23-7-2-16-35-20-23)36-24-12-10-21(11-13-24)30-38-26-15-14-25(19-27(26)39-30)37-32(43)29-9-3-17-40(29)33(44)22-5-1-6-22/h2,7,10-16,19-20,22,28-29H,1,3-6,8-9,17-18H2,(H,36,42)(H,37,43)(H,38,39)/t28-,29-/m0/s1.
What are the key properties of (2S)-1-(cyclobutanecarbonyl)-N-[2-[4-[[(2S)-1-(pyridine-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]-3H-benzimidazol-5-yl]pyrrolidine-2-carboxamide?
(2S)-1-(cyclobutanecarbonyl)-N-[2-[4-[[(2S)-1-(pyridine-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]-3H-benzimidazol-5-yl]pyrrolidine-2-carboxamide has a molecular weight of 605.70 g/mol, XLogP of 4.60, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(cyclobutanecarbonyl)-N-[2-[4-[[(2S)-1-(pyridine-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]-3H-benzimidazol-5-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 66833690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).