(2S)-2-(3-cyclopentylpropanoylamino)-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide

C27H32N4O3 — CID 10456970

IUPAC(2S)-2-(3-cyclopentylpropanoylamino)-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide
SMILESC[C@H](NC(=O)CCC1CCCC1)C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O
InChIInChI=1S/C27H32N4O3/c1-18(28-23(32)17-16-19-10-6-7-11-19)26(33)30-25-27(34)31(2)22-15-9-8-14-21(22)24(29-25)20-12-4-3-5-13-20/h3-5,8-9,12-15,18-19,25H,6-7,10-11,16-17H2,1-2H3,(H,28,32)(H,30,33)/t18-,25+/m0/s1
InChIKeyZPXRAZNMUXSOOY-AVRWGWEMSA-N
MW460.58 g/mol
LogP3.42
Rot. Bonds7

About (2S)-2-(3-cyclopentylpropanoylamino)-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide

(2S)-2-(3-cyclopentylpropanoylamino)-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide (PubChem CID 10456970) has the molecular formula C27H32N4O3 and a molecular weight of 460.58 g/mol. Its IUPAC name is (2S)-2-(3-cyclopentylpropanoylamino)-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-(3-cyclopentylpropanoylamino)-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide
PubChem CID10456970
Molecular FormulaC27H32N4O3
Molecular Weight460.58 g/mol
Exact Mass460.25
IUPAC Name(2S)-2-(3-cyclopentylpropanoylamino)-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide
SMILESC[C@H](NC(=O)CCC1CCCC1)C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O
InChIInChI=1S/C27H32N4O3/c1-18(28-23(32)17-16-19-10-6-7-11-19)26(33)30-25-27(34)31(2)22-15-9-8-14-21(22)24(29-25)20-12-4-3-5-13-20/h3-5,8-9,12-15,18-19,25H,6-7,10-11,16-17H2,1-2H3,(H,28,32)(H,30,33)/t18-,25+/m0/s1
InChIKeyZPXRAZNMUXSOOY-AVRWGWEMSA-N
XLogP3.42
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-cyclopentylpropanoylamino)-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide?
The IUPAC name of (2S)-2-(3-cyclopentylpropanoylamino)-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide (CID 10456970) is (2S)-2-(3-cyclopentylpropanoylamino)-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide.
What is the SMILES notation for (2S)-2-(3-cyclopentylpropanoylamino)-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide?
The canonical SMILES for (2S)-2-(3-cyclopentylpropanoylamino)-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide is C[C@H](NC(=O)CCC1CCCC1)C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O.
What is the InChIKey of (2S)-2-(3-cyclopentylpropanoylamino)-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide?
The InChIKey is ZPXRAZNMUXSOOY-AVRWGWEMSA-N. The full InChI is InChI=1S/C27H32N4O3/c1-18(28-23(32)17-16-19-10-6-7-11-19)26(33)30-25-27(34)31(2)22-15-9-8-14-21(22)24(29-25)20-12-4-3-5-13-20/h3-5,8-9,12-15,18-19,25H,6-7,10-11,16-17H2,1-2H3,(H,28,32)(H,30,33)/t18-,25+/m0/s1.
What are the key properties of (2S)-2-(3-cyclopentylpropanoylamino)-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide?
(2S)-2-(3-cyclopentylpropanoylamino)-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide has a molecular weight of 460.58 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-cyclopentylpropanoylamino)-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide is sourced from PubChem (CID 10456970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).