N-(cyclopropylmethyl)-N-[(3S)-9-hydroxy-5-(3-methylphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(3,3,3-trifluoropropyl)butanediamide

C27H29F3N4O4 — CID 90083016

IUPACN-(cyclopropylmethyl)-N-[(3S)-9-hydroxy-5-(3-methylphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(3,3,3-trifluoropropyl)butanediamide
SMILESCc1cccc(C2=N[C@@H](N(CC3CC3)C(=O)C(CCC(F)(F)F)CC(N)=O)C(=O)Nc3c(O)cccc32)c1
InChIInChI=1S/C27H29F3N4O4/c1-15-4-2-5-17(12-15)22-19-6-3-7-20(35)23(19)33-25(37)24(32-22)34(14-16-8-9-16)26(38)18(13-21(31)36)10-11-27(28,29)30/h2-7,12,16,18,24,35H,8-11,13-14H2,1H3,(H2,31,36)(H,33,37)/t18?,24-/m0/s1
InChIKeyXFQXNKOQTQCJPE-LUTIACGYSA-N
MW530.55 g/mol
LogP3.89
Rot. Bonds9

About N-(cyclopropylmethyl)-N-[(3S)-9-hydroxy-5-(3-methylphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(3,3,3-trifluoropropyl)butanediamide

N-(cyclopropylmethyl)-N-[(3S)-9-hydroxy-5-(3-methylphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(3,3,3-trifluoropropyl)butanediamide (PubChem CID 90083016) has the molecular formula C27H29F3N4O4 and a molecular weight of 530.55 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-N-[(3S)-9-hydroxy-5-(3-methylphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(3,3,3-trifluoropropyl)butanediamide.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-N-[(3S)-9-hydroxy-5-(3-methylphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(3,3,3-trifluoropropyl)butanediamide
PubChem CID90083016
Molecular FormulaC27H29F3N4O4
Molecular Weight530.55 g/mol
Exact Mass530.21
IUPAC NameN-(cyclopropylmethyl)-N-[(3S)-9-hydroxy-5-(3-methylphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(3,3,3-trifluoropropyl)butanediamide
SMILESCc1cccc(C2=N[C@@H](N(CC3CC3)C(=O)C(CCC(F)(F)F)CC(N)=O)C(=O)Nc3c(O)cccc32)c1
InChIInChI=1S/C27H29F3N4O4/c1-15-4-2-5-17(12-15)22-19-6-3-7-20(35)23(19)33-25(37)24(32-22)34(14-16-8-9-16)26(38)18(13-21(31)36)10-11-27(28,29)30/h2-7,12,16,18,24,35H,8-11,13-14H2,1H3,(H2,31,36)(H,33,37)/t18?,24-/m0/s1
InChIKeyXFQXNKOQTQCJPE-LUTIACGYSA-N
XLogP3.89
TPSA125.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.55
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 73505480
CID 73505480
CID 73505691
CID 73505691
CID 73506100
CID 73506100
CID 129625880
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CID 73425880
CID 73425880
CID 73425882
CID 73425882
CID 73425998
CID 73425998
CID 73426000
CID 73426000

Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-N-[(3S)-9-hydroxy-5-(3-methylphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(3,3,3-trifluoropropyl)butanediamide?
The IUPAC name of N-(cyclopropylmethyl)-N-[(3S)-9-hydroxy-5-(3-methylphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(3,3,3-trifluoropropyl)butanediamide (CID 90083016) is N-(cyclopropylmethyl)-N-[(3S)-9-hydroxy-5-(3-methylphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(3,3,3-trifluoropropyl)butanediamide.
What is the SMILES notation for N-(cyclopropylmethyl)-N-[(3S)-9-hydroxy-5-(3-methylphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(3,3,3-trifluoropropyl)butanediamide?
The canonical SMILES for N-(cyclopropylmethyl)-N-[(3S)-9-hydroxy-5-(3-methylphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(3,3,3-trifluoropropyl)butanediamide is Cc1cccc(C2=N[C@@H](N(CC3CC3)C(=O)C(CCC(F)(F)F)CC(N)=O)C(=O)Nc3c(O)cccc32)c1.
What is the InChIKey of N-(cyclopropylmethyl)-N-[(3S)-9-hydroxy-5-(3-methylphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(3,3,3-trifluoropropyl)butanediamide?
The InChIKey is XFQXNKOQTQCJPE-LUTIACGYSA-N. The full InChI is InChI=1S/C27H29F3N4O4/c1-15-4-2-5-17(12-15)22-19-6-3-7-20(35)23(19)33-25(37)24(32-22)34(14-16-8-9-16)26(38)18(13-21(31)36)10-11-27(28,29)30/h2-7,12,16,18,24,35H,8-11,13-14H2,1H3,(H2,31,36)(H,33,37)/t18?,24-/m0/s1.
What are the key properties of N-(cyclopropylmethyl)-N-[(3S)-9-hydroxy-5-(3-methylphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(3,3,3-trifluoropropyl)butanediamide?
N-(cyclopropylmethyl)-N-[(3S)-9-hydroxy-5-(3-methylphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(3,3,3-trifluoropropyl)butanediamide has a molecular weight of 530.55 g/mol, XLogP of 3.89, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-N-[(3S)-9-hydroxy-5-(3-methylphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(3,3,3-trifluoropropyl)butanediamide is sourced from PubChem (CID 90083016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).