N-[(2S)-1-[[(2S)-1-(1H-benzimidazole-2-carbonyl)piperidin-2-yl]methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-5-methyl-1H-indole-2-carboxamide

C30H36N6O3 — CID 70233678

IUPACN-[(2S)-1-[[(2S)-1-(1H-benzimidazole-2-carbonyl)piperidin-2-yl]methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-5-methyl-1H-indole-2-carboxamide
SMILESCc1ccc2[nH]c(C(=O)N[C@H](C(=O)NC[C@@H]3CCCCN3C(=O)c3nc4ccccc4[nH]3)C(C)(C)C)cc2c1
InChIInChI=1S/C30H36N6O3/c1-18-12-13-21-19(15-18)16-24(32-21)27(37)35-25(30(2,3)4)28(38)31-17-20-9-7-8-14-36(20)29(39)26-33-22-10-5-6-11-23(22)34-26/h5-6,10-13,15-16,20,25,32H,7-9,14,17H2,1-4H3,(H,31,38)(H,33,34)(H,35,37)/t20-,25+/m0/s1
InChIKeyFRMVBKGZJHLGNE-NBGIEHNGSA-N
MW528.66 g/mol
LogP4.31
Rot. Bonds6

About N-[(2S)-1-[[(2S)-1-(1H-benzimidazole-2-carbonyl)piperidin-2-yl]methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-5-methyl-1H-indole-2-carboxamide

N-[(2S)-1-[[(2S)-1-(1H-benzimidazole-2-carbonyl)piperidin-2-yl]methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-5-methyl-1H-indole-2-carboxamide (PubChem CID 70233678) has the molecular formula C30H36N6O3 and a molecular weight of 528.66 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-1-(1H-benzimidazole-2-carbonyl)piperidin-2-yl]methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-5-methyl-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(2S)-1-(1H-benzimidazole-2-carbonyl)piperidin-2-yl]methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-5-methyl-1H-indole-2-carboxamide
PubChem CID70233678
Molecular FormulaC30H36N6O3
Molecular Weight528.66 g/mol
Exact Mass528.28
IUPAC NameN-[(2S)-1-[[(2S)-1-(1H-benzimidazole-2-carbonyl)piperidin-2-yl]methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-5-methyl-1H-indole-2-carboxamide
SMILESCc1ccc2[nH]c(C(=O)N[C@H](C(=O)NC[C@@H]3CCCCN3C(=O)c3nc4ccccc4[nH]3)C(C)(C)C)cc2c1
InChIInChI=1S/C30H36N6O3/c1-18-12-13-21-19(15-18)16-24(32-21)27(37)35-25(30(2,3)4)28(38)31-17-20-9-7-8-14-36(20)29(39)26-33-22-10-5-6-11-23(22)34-26/h5-6,10-13,15-16,20,25,32H,7-9,14,17H2,1-4H3,(H,31,38)(H,33,34)(H,35,37)/t20-,25+/m0/s1
InChIKeyFRMVBKGZJHLGNE-NBGIEHNGSA-N
XLogP4.31
TPSA122.98 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.66
LogP ≤ 54.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S)-1-(1H-benzimidazole-2-carbonyl)piperidin-2-yl]methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-5-methyl-1H-indole-2-carboxamide?
The IUPAC name of N-[(2S)-1-[[(2S)-1-(1H-benzimidazole-2-carbonyl)piperidin-2-yl]methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-5-methyl-1H-indole-2-carboxamide (CID 70233678) is N-[(2S)-1-[[(2S)-1-(1H-benzimidazole-2-carbonyl)piperidin-2-yl]methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-5-methyl-1H-indole-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[(2S)-1-(1H-benzimidazole-2-carbonyl)piperidin-2-yl]methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-5-methyl-1H-indole-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[[(2S)-1-(1H-benzimidazole-2-carbonyl)piperidin-2-yl]methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-5-methyl-1H-indole-2-carboxamide is Cc1ccc2[nH]c(C(=O)N[C@H](C(=O)NC[C@@H]3CCCCN3C(=O)c3nc4ccccc4[nH]3)C(C)(C)C)cc2c1.
What is the InChIKey of N-[(2S)-1-[[(2S)-1-(1H-benzimidazole-2-carbonyl)piperidin-2-yl]methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-5-methyl-1H-indole-2-carboxamide?
The InChIKey is FRMVBKGZJHLGNE-NBGIEHNGSA-N. The full InChI is InChI=1S/C30H36N6O3/c1-18-12-13-21-19(15-18)16-24(32-21)27(37)35-25(30(2,3)4)28(38)31-17-20-9-7-8-14-36(20)29(39)26-33-22-10-5-6-11-23(22)34-26/h5-6,10-13,15-16,20,25,32H,7-9,14,17H2,1-4H3,(H,31,38)(H,33,34)(H,35,37)/t20-,25+/m0/s1.
What are the key properties of N-[(2S)-1-[[(2S)-1-(1H-benzimidazole-2-carbonyl)piperidin-2-yl]methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-5-methyl-1H-indole-2-carboxamide?
N-[(2S)-1-[[(2S)-1-(1H-benzimidazole-2-carbonyl)piperidin-2-yl]methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-5-methyl-1H-indole-2-carboxamide has a molecular weight of 528.66 g/mol, XLogP of 4.31, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(2S)-1-(1H-benzimidazole-2-carbonyl)piperidin-2-yl]methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-5-methyl-1H-indole-2-carboxamide is sourced from PubChem (CID 70233678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).