1-[(4-bromophenyl)carbamoylamino]-N-[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]cyclopentane-1-carboxamide

C29H38BrN5O4 — CID 23625633

IUPAC1-[(4-bromophenyl)carbamoylamino]-N-[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]cyclopentane-1-carboxamide
SMILESO=C(Nc1ccc(Br)cc1)NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCCN2CCOCC2)CCCC1
InChIInChI=1S/C29H38BrN5O4/c30-23-9-11-24(12-10-23)32-28(38)34-29(13-4-5-14-29)27(37)33-25(21-22-7-2-1-3-8-22)26(36)31-15-6-16-35-17-19-39-20-18-35/h1-3,7-12,25H,4-6,13-21H2,(H,31,36)(H,33,37)(H2,32,34,38)/t25-/m1/s1
InChIKeyCGVYKEZSVVMKOG-RUZDIDTESA-N
MW600.56 g/mol
LogP3.45
Rot. Bonds11

About 1-[(4-bromophenyl)carbamoylamino]-N-[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]cyclopentane-1-carboxamide

1-[(4-bromophenyl)carbamoylamino]-N-[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]cyclopentane-1-carboxamide (PubChem CID 23625633) has the molecular formula C29H38BrN5O4 and a molecular weight of 600.56 g/mol. Its IUPAC name is 1-[(4-bromophenyl)carbamoylamino]-N-[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]cyclopentane-1-carboxamide.

Molecular Properties

Compound Name1-[(4-bromophenyl)carbamoylamino]-N-[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]cyclopentane-1-carboxamide
PubChem CID23625633
Molecular FormulaC29H38BrN5O4
Molecular Weight600.56 g/mol
Exact Mass599.21
IUPAC Name1-[(4-bromophenyl)carbamoylamino]-N-[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]cyclopentane-1-carboxamide
SMILESO=C(Nc1ccc(Br)cc1)NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCCN2CCOCC2)CCCC1
InChIInChI=1S/C29H38BrN5O4/c30-23-9-11-24(12-10-23)32-28(38)34-29(13-4-5-14-29)27(37)33-25(21-22-7-2-1-3-8-22)26(36)31-15-6-16-35-17-19-39-20-18-35/h1-3,7-12,25H,4-6,13-21H2,(H,31,36)(H,33,37)(H2,32,34,38)/t25-/m1/s1
InChIKeyCGVYKEZSVVMKOG-RUZDIDTESA-N
XLogP3.45
TPSA111.80 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.56
LogP ≤ 53.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)carbamoylamino]-N-[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]cyclopentane-1-carboxamide?
The IUPAC name of 1-[(4-bromophenyl)carbamoylamino]-N-[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]cyclopentane-1-carboxamide (CID 23625633) is 1-[(4-bromophenyl)carbamoylamino]-N-[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]cyclopentane-1-carboxamide.
What is the SMILES notation for 1-[(4-bromophenyl)carbamoylamino]-N-[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]cyclopentane-1-carboxamide?
The canonical SMILES for 1-[(4-bromophenyl)carbamoylamino]-N-[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]cyclopentane-1-carboxamide is O=C(Nc1ccc(Br)cc1)NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCCN2CCOCC2)CCCC1.
What is the InChIKey of 1-[(4-bromophenyl)carbamoylamino]-N-[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]cyclopentane-1-carboxamide?
The InChIKey is CGVYKEZSVVMKOG-RUZDIDTESA-N. The full InChI is InChI=1S/C29H38BrN5O4/c30-23-9-11-24(12-10-23)32-28(38)34-29(13-4-5-14-29)27(37)33-25(21-22-7-2-1-3-8-22)26(36)31-15-6-16-35-17-19-39-20-18-35/h1-3,7-12,25H,4-6,13-21H2,(H,31,36)(H,33,37)(H2,32,34,38)/t25-/m1/s1.
What are the key properties of 1-[(4-bromophenyl)carbamoylamino]-N-[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]cyclopentane-1-carboxamide?
1-[(4-bromophenyl)carbamoylamino]-N-[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]cyclopentane-1-carboxamide has a molecular weight of 600.56 g/mol, XLogP of 3.45, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)carbamoylamino]-N-[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]cyclopentane-1-carboxamide is sourced from PubChem (CID 23625633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).