(2S)-2-amino-N-(3-methyl-1,4-dioxo-2-propan-2-yl-5H-2,3-benzodiazepin-5-yl)propanamide;azane

C16H25N5O3 — CID 70060019

IUPAC(2S)-2-amino-N-(3-methyl-1,4-dioxo-2-propan-2-yl-5H-2,3-benzodiazepin-5-yl)propanamide;azane
SMILESCC(C)N1C(=O)c2ccccc2C(NC(=O)[C@H](C)N)C(=O)N1C.N
InChIInChI=1S/C16H22N4O3.H3N/c1-9(2)20-15(22)12-8-6-5-7-11(12)13(16(23)19(20)4)18-14(21)10(3)17;/h5-10,13H,17H2,1-4H3,(H,18,21);1H3/t10-,13?;/m0./s1
InChIKeyKDNSSNWXYPKTLB-WPYJPOKUSA-N
MW335.41 g/mol
LogP0.59
Rot. Bonds3

About (2S)-2-amino-N-(3-methyl-1,4-dioxo-2-propan-2-yl-5H-2,3-benzodiazepin-5-yl)propanamide;azane

(2S)-2-amino-N-(3-methyl-1,4-dioxo-2-propan-2-yl-5H-2,3-benzodiazepin-5-yl)propanamide;azane (PubChem CID 70060019) has the molecular formula C16H25N5O3 and a molecular weight of 335.41 g/mol. Its IUPAC name is (2S)-2-amino-N-(3-methyl-1,4-dioxo-2-propan-2-yl-5H-2,3-benzodiazepin-5-yl)propanamide;azane.

Molecular Properties

Compound Name(2S)-2-amino-N-(3-methyl-1,4-dioxo-2-propan-2-yl-5H-2,3-benzodiazepin-5-yl)propanamide;azane
PubChem CID70060019
Molecular FormulaC16H25N5O3
Molecular Weight335.41 g/mol
Exact Mass335.20
IUPAC Name(2S)-2-amino-N-(3-methyl-1,4-dioxo-2-propan-2-yl-5H-2,3-benzodiazepin-5-yl)propanamide;azane
SMILESCC(C)N1C(=O)c2ccccc2C(NC(=O)[C@H](C)N)C(=O)N1C.N
InChIInChI=1S/C16H22N4O3.H3N/c1-9(2)20-15(22)12-8-6-5-7-11(12)13(16(23)19(20)4)18-14(21)10(3)17;/h5-10,13H,17H2,1-4H3,(H,18,21);1H3/t10-,13?;/m0./s1
InChIKeyKDNSSNWXYPKTLB-WPYJPOKUSA-N
XLogP0.59
TPSA130.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(3-methyl-1,4-dioxo-2-propan-2-yl-5H-2,3-benzodiazepin-5-yl)propanamide;azane?
The IUPAC name of (2S)-2-amino-N-(3-methyl-1,4-dioxo-2-propan-2-yl-5H-2,3-benzodiazepin-5-yl)propanamide;azane (CID 70060019) is (2S)-2-amino-N-(3-methyl-1,4-dioxo-2-propan-2-yl-5H-2,3-benzodiazepin-5-yl)propanamide;azane.
What is the SMILES notation for (2S)-2-amino-N-(3-methyl-1,4-dioxo-2-propan-2-yl-5H-2,3-benzodiazepin-5-yl)propanamide;azane?
The canonical SMILES for (2S)-2-amino-N-(3-methyl-1,4-dioxo-2-propan-2-yl-5H-2,3-benzodiazepin-5-yl)propanamide;azane is CC(C)N1C(=O)c2ccccc2C(NC(=O)[C@H](C)N)C(=O)N1C.N.
What is the InChIKey of (2S)-2-amino-N-(3-methyl-1,4-dioxo-2-propan-2-yl-5H-2,3-benzodiazepin-5-yl)propanamide;azane?
The InChIKey is KDNSSNWXYPKTLB-WPYJPOKUSA-N. The full InChI is InChI=1S/C16H22N4O3.H3N/c1-9(2)20-15(22)12-8-6-5-7-11(12)13(16(23)19(20)4)18-14(21)10(3)17;/h5-10,13H,17H2,1-4H3,(H,18,21);1H3/t10-,13?;/m0./s1.
What are the key properties of (2S)-2-amino-N-(3-methyl-1,4-dioxo-2-propan-2-yl-5H-2,3-benzodiazepin-5-yl)propanamide;azane?
(2S)-2-amino-N-(3-methyl-1,4-dioxo-2-propan-2-yl-5H-2,3-benzodiazepin-5-yl)propanamide;azane has a molecular weight of 335.41 g/mol, XLogP of 0.59, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(3-methyl-1,4-dioxo-2-propan-2-yl-5H-2,3-benzodiazepin-5-yl)propanamide;azane is sourced from PubChem (CID 70060019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).