N-[(2S)-1-[[1-[2-(diethylamino)ethyl]-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-3-methylbutanamide

C28H38N6O3 — CID 69272210

IUPACN-[(2S)-1-[[1-[2-(diethylamino)ethyl]-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-3-methylbutanamide
SMILESCCN(CC)CCN1C(=O)C(NC(=O)[C@H](C)NC(=O)CC(C)C)N=C(c2ccccn2)c2ccccc21
InChIInChI=1S/C28H38N6O3/c1-6-33(7-2)16-17-34-23-14-9-8-12-21(23)25(22-13-10-11-15-29-22)31-26(28(34)37)32-27(36)20(5)30-24(35)18-19(3)4/h8-15,19-20,26H,6-7,16-18H2,1-5H3,(H,30,35)(H,32,36)/t20-,26?/m0/s1
InChIKeyACRLHMYAEBXKPF-DQUNLGLBSA-N
MW506.65 g/mol
LogP2.60
Rot. Bonds11

About N-[(2S)-1-[[1-[2-(diethylamino)ethyl]-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-3-methylbutanamide

N-[(2S)-1-[[1-[2-(diethylamino)ethyl]-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-3-methylbutanamide (PubChem CID 69272210) has the molecular formula C28H38N6O3 and a molecular weight of 506.65 g/mol. Its IUPAC name is N-[(2S)-1-[[1-[2-(diethylamino)ethyl]-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[(2S)-1-[[1-[2-(diethylamino)ethyl]-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-3-methylbutanamide
PubChem CID69272210
Molecular FormulaC28H38N6O3
Molecular Weight506.65 g/mol
Exact Mass506.30
IUPAC NameN-[(2S)-1-[[1-[2-(diethylamino)ethyl]-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-3-methylbutanamide
SMILESCCN(CC)CCN1C(=O)C(NC(=O)[C@H](C)NC(=O)CC(C)C)N=C(c2ccccn2)c2ccccc21
InChIInChI=1S/C28H38N6O3/c1-6-33(7-2)16-17-34-23-14-9-8-12-21(23)25(22-13-10-11-15-29-22)31-26(28(34)37)32-27(36)20(5)30-24(35)18-19(3)4/h8-15,19-20,26H,6-7,16-18H2,1-5H3,(H,30,35)(H,32,36)/t20-,26?/m0/s1
InChIKeyACRLHMYAEBXKPF-DQUNLGLBSA-N
XLogP2.60
TPSA107.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.65
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(2S)-1-[[1-[2-(diethylamino)ethyl]-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-3-methylbutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[1-[2-(diethylamino)ethyl]-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-3-methylbutanamide?
The IUPAC name of N-[(2S)-1-[[1-[2-(diethylamino)ethyl]-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-3-methylbutanamide (CID 69272210) is N-[(2S)-1-[[1-[2-(diethylamino)ethyl]-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-3-methylbutanamide.
What is the SMILES notation for N-[(2S)-1-[[1-[2-(diethylamino)ethyl]-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-3-methylbutanamide?
The canonical SMILES for N-[(2S)-1-[[1-[2-(diethylamino)ethyl]-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-3-methylbutanamide is CCN(CC)CCN1C(=O)C(NC(=O)[C@H](C)NC(=O)CC(C)C)N=C(c2ccccn2)c2ccccc21.
What is the InChIKey of N-[(2S)-1-[[1-[2-(diethylamino)ethyl]-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-3-methylbutanamide?
The InChIKey is ACRLHMYAEBXKPF-DQUNLGLBSA-N. The full InChI is InChI=1S/C28H38N6O3/c1-6-33(7-2)16-17-34-23-14-9-8-12-21(23)25(22-13-10-11-15-29-22)31-26(28(34)37)32-27(36)20(5)30-24(35)18-19(3)4/h8-15,19-20,26H,6-7,16-18H2,1-5H3,(H,30,35)(H,32,36)/t20-,26?/m0/s1.
What are the key properties of N-[(2S)-1-[[1-[2-(diethylamino)ethyl]-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-3-methylbutanamide?
N-[(2S)-1-[[1-[2-(diethylamino)ethyl]-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-3-methylbutanamide has a molecular weight of 506.65 g/mol, XLogP of 2.60, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[1-[2-(diethylamino)ethyl]-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-3-methylbutanamide is sourced from PubChem (CID 69272210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).