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

C30H30N4O3 — CID 22984479

IUPAC(2S)-2-[[2-(2,3-dihydro-1H-inden-2-yl)acetyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide
SMILESC[C@H](NC(=O)CC1Cc2ccccc2C1)C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O
InChIInChI=1S/C30H30N4O3/c1-19(31-26(35)18-20-16-22-12-6-7-13-23(22)17-20)29(36)33-28-30(37)34(2)25-15-9-8-14-24(25)27(32-28)21-10-4-3-5-11-21/h3-15,19-20,28H,16-18H2,1-2H3,(H,31,35)(H,33,36)/t19-,28+/m0/s1
InChIKeyRFOICHKZLHDIPJ-HMILPKGGSA-N
MW494.60 g/mol
LogP3.25
Rot. Bonds6

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

(2S)-2-[[2-(2,3-dihydro-1H-inden-2-yl)acetyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide (PubChem CID 22984479) has the molecular formula C30H30N4O3 and a molecular weight of 494.60 g/mol. Its IUPAC name is (2S)-2-[[2-(2,3-dihydro-1H-inden-2-yl)acetyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(2,3-dihydro-1H-inden-2-yl)acetyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide
PubChem CID22984479
Molecular FormulaC30H30N4O3
Molecular Weight494.60 g/mol
Exact Mass494.23
IUPAC Name(2S)-2-[[2-(2,3-dihydro-1H-inden-2-yl)acetyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide
SMILESC[C@H](NC(=O)CC1Cc2ccccc2C1)C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O
InChIInChI=1S/C30H30N4O3/c1-19(31-26(35)18-20-16-22-12-6-7-13-23(22)17-20)29(36)33-28-30(37)34(2)25-15-9-8-14-24(25)27(32-28)21-10-4-3-5-11-21/h3-15,19-20,28H,16-18H2,1-2H3,(H,31,35)(H,33,36)/t19-,28+/m0/s1
InChIKeyRFOICHKZLHDIPJ-HMILPKGGSA-N
XLogP3.25
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.60
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[2-(2,3-dihydro-1H-inden-2-yl)acetyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2,3-dihydro-1H-inden-2-yl)acetyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide?
The IUPAC name of (2S)-2-[[2-(2,3-dihydro-1H-inden-2-yl)acetyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide (CID 22984479) is (2S)-2-[[2-(2,3-dihydro-1H-inden-2-yl)acetyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide.
What is the SMILES notation for (2S)-2-[[2-(2,3-dihydro-1H-inden-2-yl)acetyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide?
The canonical SMILES for (2S)-2-[[2-(2,3-dihydro-1H-inden-2-yl)acetyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide is C[C@H](NC(=O)CC1Cc2ccccc2C1)C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O.
What is the InChIKey of (2S)-2-[[2-(2,3-dihydro-1H-inden-2-yl)acetyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide?
The InChIKey is RFOICHKZLHDIPJ-HMILPKGGSA-N. The full InChI is InChI=1S/C30H30N4O3/c1-19(31-26(35)18-20-16-22-12-6-7-13-23(22)17-20)29(36)33-28-30(37)34(2)25-15-9-8-14-24(25)27(32-28)21-10-4-3-5-11-21/h3-15,19-20,28H,16-18H2,1-2H3,(H,31,35)(H,33,36)/t19-,28+/m0/s1.
What are the key properties of (2S)-2-[[2-(2,3-dihydro-1H-inden-2-yl)acetyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide?
(2S)-2-[[2-(2,3-dihydro-1H-inden-2-yl)acetyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide has a molecular weight of 494.60 g/mol, XLogP of 3.25, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(2,3-dihydro-1H-inden-2-yl)acetyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide is sourced from PubChem (CID 22984479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).