3-amino-3-methyl-N-[(2R)-1-oxo-1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-3-phenylmethoxypropan-2-yl]butanamide;hydrochloride

C27H36ClN5O4 — CID 18391285

IUPAC3-amino-3-methyl-N-[(2R)-1-oxo-1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-3-phenylmethoxypropan-2-yl]butanamide;hydrochloride
SMILESCC(C)(N)CC(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1.Cl
InChIInChI=1S/C27H35N5O4.ClH/c1-27(2,28)16-24(33)29-22(18-36-17-19-8-4-3-5-9-19)25(34)31-14-12-20(13-15-31)32-23-11-7-6-10-21(23)30-26(32)35;/h3-11,20,22H,12-18,28H2,1-2H3,(H,29,33)(H,30,35);1H/t22-;/m1./s1
InChIKeyTULRIBOLPADISJ-VZYDHVRKSA-N
MW530.07 g/mol
LogP2.74
Rot. Bonds9

About 3-amino-3-methyl-N-[(2R)-1-oxo-1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-3-phenylmethoxypropan-2-yl]butanamide;hydrochloride

3-amino-3-methyl-N-[(2R)-1-oxo-1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-3-phenylmethoxypropan-2-yl]butanamide;hydrochloride (PubChem CID 18391285) has the molecular formula C27H36ClN5O4 and a molecular weight of 530.07 g/mol. Its IUPAC name is 3-amino-3-methyl-N-[(2R)-1-oxo-1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-3-phenylmethoxypropan-2-yl]butanamide;hydrochloride.

Molecular Properties

Compound Name3-amino-3-methyl-N-[(2R)-1-oxo-1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-3-phenylmethoxypropan-2-yl]butanamide;hydrochloride
PubChem CID18391285
Molecular FormulaC27H36ClN5O4
Molecular Weight530.07 g/mol
Exact Mass529.25
IUPAC Name3-amino-3-methyl-N-[(2R)-1-oxo-1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-3-phenylmethoxypropan-2-yl]butanamide;hydrochloride
SMILESCC(C)(N)CC(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1.Cl
InChIInChI=1S/C27H35N5O4.ClH/c1-27(2,28)16-24(33)29-22(18-36-17-19-8-4-3-5-9-19)25(34)31-14-12-20(13-15-31)32-23-11-7-6-10-21(23)30-26(32)35;/h3-11,20,22H,12-18,28H2,1-2H3,(H,29,33)(H,30,35);1H/t22-;/m1./s1
InChIKeyTULRIBOLPADISJ-VZYDHVRKSA-N
XLogP2.74
TPSA122.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.07
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
CID 59578112
2-amino-2-methyl-N-[3-naphthalen-2-yl-1-oxo-1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]propanamide;hydrochloride
CID 21221990
N-[4-methyl-1-oxo-1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]pentan-2-yl]benzamide
CID 44756255
2,2-difluoroethyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
CID 172967860
[2-(dibenzylamino)-2-methylpropyl] 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
CID 59547652
3,3-dimethyl-N-[2-oxo-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]butanamide
CID 60565714
benzyl 3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]pyrrolidine-1-carboxylate;molecular hydrogen
CID 143592072
3-[1-(2-amino-3-methylpentanoyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 119696098
2-amino-N-[(2R)-3-(1-benzothiophen-3-yl)-1-oxo-1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]-2-methylpropanamide
CID 54325897
(2R)-2-[(2-aminoacetyl)amino]-N-[2-[[(2R)-6-amino-1-oxo-1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]hexan-2-yl]amino]-2-oxoethyl]-3-phenylpropanamide
CID 130335620
3-[1-(2-aminopentanoyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 119274801
3-[1-[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 40880204

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-methyl-N-[(2R)-1-oxo-1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-3-phenylmethoxypropan-2-yl]butanamide;hydrochloride?
The IUPAC name of 3-amino-3-methyl-N-[(2R)-1-oxo-1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-3-phenylmethoxypropan-2-yl]butanamide;hydrochloride (CID 18391285) is 3-amino-3-methyl-N-[(2R)-1-oxo-1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-3-phenylmethoxypropan-2-yl]butanamide;hydrochloride.
What is the SMILES notation for 3-amino-3-methyl-N-[(2R)-1-oxo-1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-3-phenylmethoxypropan-2-yl]butanamide;hydrochloride?
The canonical SMILES for 3-amino-3-methyl-N-[(2R)-1-oxo-1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-3-phenylmethoxypropan-2-yl]butanamide;hydrochloride is CC(C)(N)CC(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1.Cl.
What is the InChIKey of 3-amino-3-methyl-N-[(2R)-1-oxo-1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-3-phenylmethoxypropan-2-yl]butanamide;hydrochloride?
The InChIKey is TULRIBOLPADISJ-VZYDHVRKSA-N. The full InChI is InChI=1S/C27H35N5O4.ClH/c1-27(2,28)16-24(33)29-22(18-36-17-19-8-4-3-5-9-19)25(34)31-14-12-20(13-15-31)32-23-11-7-6-10-21(23)30-26(32)35;/h3-11,20,22H,12-18,28H2,1-2H3,(H,29,33)(H,30,35);1H/t22-;/m1./s1.
What are the key properties of 3-amino-3-methyl-N-[(2R)-1-oxo-1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-3-phenylmethoxypropan-2-yl]butanamide;hydrochloride?
3-amino-3-methyl-N-[(2R)-1-oxo-1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-3-phenylmethoxypropan-2-yl]butanamide;hydrochloride has a molecular weight of 530.07 g/mol, XLogP of 2.74, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-methyl-N-[(2R)-1-oxo-1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-3-phenylmethoxypropan-2-yl]butanamide;hydrochloride is sourced from PubChem (CID 18391285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).