N-[(2S)-1-[2-[2-(cyclohexylamino)-2-oxoacetyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-(morpholin-4-ylmethyl)benzamide;hydrochloride

C33H43ClN4O5 — CID 70209161

IUPACN-[(2S)-1-[2-[2-(cyclohexylamino)-2-oxoacetyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-(morpholin-4-ylmethyl)benzamide;hydrochloride
SMILESCl.O=C(NC1CCCCC1)C(=O)C1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(CN2CCOCC2)cc1
InChIInChI=1S/C33H42N4O5.ClH/c38-30(32(40)34-27-10-5-2-6-11-27)29-12-7-17-37(29)33(41)28(22-24-8-3-1-4-9-24)35-31(39)26-15-13-25(14-16-26)23-36-18-20-42-21-19-36;/h1,3-4,8-9,13-16,27-29H,2,5-7,10-12,17-23H2,(H,34,40)(H,35,39);1H/t28-,29?;/m0./s1
InChIKeyBQHRMRPXOCLMSU-MKSHZDIXSA-N
MW611.18 g/mol
LogP3.29
Rot. Bonds10

About N-[(2S)-1-[2-[2-(cyclohexylamino)-2-oxoacetyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-(morpholin-4-ylmethyl)benzamide;hydrochloride

N-[(2S)-1-[2-[2-(cyclohexylamino)-2-oxoacetyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-(morpholin-4-ylmethyl)benzamide;hydrochloride (PubChem CID 70209161) has the molecular formula C33H43ClN4O5 and a molecular weight of 611.18 g/mol. Its IUPAC name is N-[(2S)-1-[2-[2-(cyclohexylamino)-2-oxoacetyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-(morpholin-4-ylmethyl)benzamide;hydrochloride.

Molecular Properties

Compound NameN-[(2S)-1-[2-[2-(cyclohexylamino)-2-oxoacetyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-(morpholin-4-ylmethyl)benzamide;hydrochloride
PubChem CID70209161
Molecular FormulaC33H43ClN4O5
Molecular Weight611.18 g/mol
Exact Mass610.29
IUPAC NameN-[(2S)-1-[2-[2-(cyclohexylamino)-2-oxoacetyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-(morpholin-4-ylmethyl)benzamide;hydrochloride
SMILESCl.O=C(NC1CCCCC1)C(=O)C1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(CN2CCOCC2)cc1
InChIInChI=1S/C33H42N4O5.ClH/c38-30(32(40)34-27-10-5-2-6-11-27)29-12-7-17-37(29)33(41)28(22-24-8-3-1-4-9-24)35-31(39)26-15-13-25(14-16-26)23-36-18-20-42-21-19-36;/h1,3-4,8-9,13-16,27-29H,2,5-7,10-12,17-23H2,(H,34,40)(H,35,39);1H/t28-,29?;/m0./s1
InChIKeyBQHRMRPXOCLMSU-MKSHZDIXSA-N
XLogP3.29
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.18
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(2R)-1-(cyclooctylamino)-1-oxo-3-phenylpropan-2-yl]benzamide
CID 30823870
2-(1-benzoylpyrrolidin-2-yl)-N-cyclohexyl-2-oxoacetamide
CID 67878467
2-[4-(morpholin-4-ylmethyl)anilino]-3-phenylpropanoic acid
CID 110452254
N-[1-oxo-3-phenyl-1-(2-phenylpiperidin-1-yl)propan-2-yl]benzamide
CID 155011720
N-[(2S)-1-[(2S)-2-(cyclopentylcarbamoyl)pyrrolidin-1-yl]-1-oxo-3-pyridin-3-ylpropan-2-yl]morpholine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 53361778
benzyl (2R)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate;hydrochloride
CID 162304517
(2S)-N-cyclopentyl-1-[(2S)-2-[(3,4-dichlorobenzoyl)amino]-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 53361796
N-benzyl-4-(morpholin-4-ylmethyl)benzamide
CID 786772
3-amino-4-[[1-[2-[(1-carboxy-2-phenylethyl)carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 18251982
3,4-difluoro-N-[(2S)-1-morpholin-4-yl-1-oxo-3-phenylpropan-2-yl]benzamide
CID 110347258
N-[1-[3-(methylamino)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzamide;hydrochloride
CID 119488269
1-cycloheptyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]urea
CID 17456252

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[2-[2-(cyclohexylamino)-2-oxoacetyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-(morpholin-4-ylmethyl)benzamide;hydrochloride?
The IUPAC name of N-[(2S)-1-[2-[2-(cyclohexylamino)-2-oxoacetyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-(morpholin-4-ylmethyl)benzamide;hydrochloride (CID 70209161) is N-[(2S)-1-[2-[2-(cyclohexylamino)-2-oxoacetyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-(morpholin-4-ylmethyl)benzamide;hydrochloride.
What is the SMILES notation for N-[(2S)-1-[2-[2-(cyclohexylamino)-2-oxoacetyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-(morpholin-4-ylmethyl)benzamide;hydrochloride?
The canonical SMILES for N-[(2S)-1-[2-[2-(cyclohexylamino)-2-oxoacetyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-(morpholin-4-ylmethyl)benzamide;hydrochloride is Cl.O=C(NC1CCCCC1)C(=O)C1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(CN2CCOCC2)cc1.
What is the InChIKey of N-[(2S)-1-[2-[2-(cyclohexylamino)-2-oxoacetyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-(morpholin-4-ylmethyl)benzamide;hydrochloride?
The InChIKey is BQHRMRPXOCLMSU-MKSHZDIXSA-N. The full InChI is InChI=1S/C33H42N4O5.ClH/c38-30(32(40)34-27-10-5-2-6-11-27)29-12-7-17-37(29)33(41)28(22-24-8-3-1-4-9-24)35-31(39)26-15-13-25(14-16-26)23-36-18-20-42-21-19-36;/h1,3-4,8-9,13-16,27-29H,2,5-7,10-12,17-23H2,(H,34,40)(H,35,39);1H/t28-,29?;/m0./s1.
What are the key properties of N-[(2S)-1-[2-[2-(cyclohexylamino)-2-oxoacetyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-(morpholin-4-ylmethyl)benzamide;hydrochloride?
N-[(2S)-1-[2-[2-(cyclohexylamino)-2-oxoacetyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-(morpholin-4-ylmethyl)benzamide;hydrochloride has a molecular weight of 611.18 g/mol, XLogP of 3.29, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[2-[2-(cyclohexylamino)-2-oxoacetyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-(morpholin-4-ylmethyl)benzamide;hydrochloride is sourced from PubChem (CID 70209161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).