(2S)-2-amino-N-[1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]propanamide

C23H27N5O3 — CID 23554371

IUPAC(2S)-2-amino-N-[1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]propanamide
SMILESC[C@H](N)C(=O)NC1N=C(c2ccccn2)c2ccccc2N(CC(=O)C(C)(C)C)C1=O
InChIInChI=1S/C23H27N5O3/c1-14(24)21(30)27-20-22(31)28(13-18(29)23(2,3)4)17-11-6-5-9-15(17)19(26-20)16-10-7-8-12-25-16/h5-12,14,20H,13,24H2,1-4H3,(H,27,30)/t14-,20?/m0/s1
InChIKeySMDRRKJPMWVJML-PVCZSOGJSA-N
MW421.50 g/mol
LogP1.67
Rot. Bonds5

About (2S)-2-amino-N-[1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]propanamide

(2S)-2-amino-N-[1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]propanamide (PubChem CID 23554371) has the molecular formula C23H27N5O3 and a molecular weight of 421.50 g/mol. Its IUPAC name is (2S)-2-amino-N-[1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]propanamide
PubChem CID23554371
Molecular FormulaC23H27N5O3
Molecular Weight421.50 g/mol
Exact Mass421.21
IUPAC Name(2S)-2-amino-N-[1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]propanamide
SMILESC[C@H](N)C(=O)NC1N=C(c2ccccn2)c2ccccc2N(CC(=O)C(C)(C)C)C1=O
InChIInChI=1S/C23H27N5O3/c1-14(24)21(30)27-20-22(31)28(13-18(29)23(2,3)4)17-11-6-5-9-15(17)19(26-20)16-10-7-8-12-25-16/h5-12,14,20H,13,24H2,1-4H3,(H,27,30)/t14-,20?/m0/s1
InChIKeySMDRRKJPMWVJML-PVCZSOGJSA-N
XLogP1.67
TPSA117.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]propanamide?
The IUPAC name of (2S)-2-amino-N-[1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]propanamide (CID 23554371) is (2S)-2-amino-N-[1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]propanamide.
What is the SMILES notation for (2S)-2-amino-N-[1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]propanamide?
The canonical SMILES for (2S)-2-amino-N-[1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]propanamide is C[C@H](N)C(=O)NC1N=C(c2ccccn2)c2ccccc2N(CC(=O)C(C)(C)C)C1=O.
What is the InChIKey of (2S)-2-amino-N-[1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]propanamide?
The InChIKey is SMDRRKJPMWVJML-PVCZSOGJSA-N. The full InChI is InChI=1S/C23H27N5O3/c1-14(24)21(30)27-20-22(31)28(13-18(29)23(2,3)4)17-11-6-5-9-15(17)19(26-20)16-10-7-8-12-25-16/h5-12,14,20H,13,24H2,1-4H3,(H,27,30)/t14-,20?/m0/s1.
What are the key properties of (2S)-2-amino-N-[1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]propanamide?
(2S)-2-amino-N-[1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]propanamide has a molecular weight of 421.50 g/mol, XLogP of 1.67, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]propanamide is sourced from PubChem (CID 23554371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).