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

C29H31F3N4O4 — CID 90083268

IUPAC2-(cyclopropylmethyl)-N-[(3S)-9-cyclopropyloxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(3,3,3-trifluoropropyl)butanediamide
SMILESNC(=O)CC(CCC(F)(F)F)(CC1CC1)C(=O)N[C@H]1N=C(c2ccccc2)c2cccc(OC3CC3)c2NC1=O
InChIInChI=1S/C29H31F3N4O4/c30-29(31,32)14-13-28(16-22(33)37,15-17-9-10-17)27(39)36-25-26(38)35-24-20(7-4-8-21(24)40-19-11-12-19)23(34-25)18-5-2-1-3-6-18/h1-8,17,19,25H,9-16H2,(H2,33,37)(H,35,38)(H,36,39)/t25-,28?/m1/s1
InChIKeyURCZRPNJGOKKJX-RXVAYIKUSA-N
MW556.59 g/mol
LogP4.46
Rot. Bonds11

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

2-(cyclopropylmethyl)-N-[(3S)-9-cyclopropyloxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(3,3,3-trifluoropropyl)butanediamide (PubChem CID 90083268) has the molecular formula C29H31F3N4O4 and a molecular weight of 556.59 g/mol. Its IUPAC name is 2-(cyclopropylmethyl)-N-[(3S)-9-cyclopropyloxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(3,3,3-trifluoropropyl)butanediamide.

Molecular Properties

Compound Name2-(cyclopropylmethyl)-N-[(3S)-9-cyclopropyloxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(3,3,3-trifluoropropyl)butanediamide
PubChem CID90083268
Molecular FormulaC29H31F3N4O4
Molecular Weight556.59 g/mol
Exact Mass556.23
IUPAC Name2-(cyclopropylmethyl)-N-[(3S)-9-cyclopropyloxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(3,3,3-trifluoropropyl)butanediamide
SMILESNC(=O)CC(CCC(F)(F)F)(CC1CC1)C(=O)N[C@H]1N=C(c2ccccc2)c2cccc(OC3CC3)c2NC1=O
InChIInChI=1S/C29H31F3N4O4/c30-29(31,32)14-13-28(16-22(33)37,15-17-9-10-17)27(39)36-25-26(38)35-24-20(7-4-8-21(24)40-19-11-12-19)23(34-25)18-5-2-1-3-6-18/h1-8,17,19,25H,9-16H2,(H2,33,37)(H,35,38)(H,36,39)/t25-,28?/m1/s1
InChIKeyURCZRPNJGOKKJX-RXVAYIKUSA-N
XLogP4.46
TPSA122.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.59
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethyl)-N-[(3S)-9-cyclopropyloxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(3,3,3-trifluoropropyl)butanediamide?
The IUPAC name of 2-(cyclopropylmethyl)-N-[(3S)-9-cyclopropyloxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(3,3,3-trifluoropropyl)butanediamide (CID 90083268) is 2-(cyclopropylmethyl)-N-[(3S)-9-cyclopropyloxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(3,3,3-trifluoropropyl)butanediamide.
What is the SMILES notation for 2-(cyclopropylmethyl)-N-[(3S)-9-cyclopropyloxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(3,3,3-trifluoropropyl)butanediamide?
The canonical SMILES for 2-(cyclopropylmethyl)-N-[(3S)-9-cyclopropyloxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(3,3,3-trifluoropropyl)butanediamide is NC(=O)CC(CCC(F)(F)F)(CC1CC1)C(=O)N[C@H]1N=C(c2ccccc2)c2cccc(OC3CC3)c2NC1=O.
What is the InChIKey of 2-(cyclopropylmethyl)-N-[(3S)-9-cyclopropyloxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(3,3,3-trifluoropropyl)butanediamide?
The InChIKey is URCZRPNJGOKKJX-RXVAYIKUSA-N. The full InChI is InChI=1S/C29H31F3N4O4/c30-29(31,32)14-13-28(16-22(33)37,15-17-9-10-17)27(39)36-25-26(38)35-24-20(7-4-8-21(24)40-19-11-12-19)23(34-25)18-5-2-1-3-6-18/h1-8,17,19,25H,9-16H2,(H2,33,37)(H,35,38)(H,36,39)/t25-,28?/m1/s1.
What are the key properties of 2-(cyclopropylmethyl)-N-[(3S)-9-cyclopropyloxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(3,3,3-trifluoropropyl)butanediamide?
2-(cyclopropylmethyl)-N-[(3S)-9-cyclopropyloxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(3,3,3-trifluoropropyl)butanediamide has a molecular weight of 556.59 g/mol, XLogP of 4.46, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethyl)-N-[(3S)-9-cyclopropyloxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(3,3,3-trifluoropropyl)butanediamide is sourced from PubChem (CID 90083268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).