(3S)-3-[[2-[5-methyl-3-(methylamino)-2-oxo-3,4-dihydropyrido[2,3-b][1,4]diazepin-1-yl]acetyl]amino]-4-oxobutanoic acid

C16H21N5O5 — CID 59902481

IUPAC(3S)-3-[[2-[5-methyl-3-(methylamino)-2-oxo-3,4-dihydropyrido[2,3-b][1,4]diazepin-1-yl]acetyl]amino]-4-oxobutanoic acid
SMILESCNC1CN(C)c2ncccc2N(CC(=O)N[C@H](C=O)CC(=O)O)C1=O
InChIInChI=1S/C16H21N5O5/c1-17-11-7-20(2)15-12(4-3-5-18-15)21(16(11)26)8-13(23)19-10(9-22)6-14(24)25/h3-5,9-11,17H,6-8H2,1-2H3,(H,19,23)(H,24,25)/t10-,11?/m0/s1
InChIKeyGTIAAHCMHBGHDR-VUWPPUDQSA-N
MW363.37 g/mol
LogP-1.39
Rot. Bonds7

About (3S)-3-[[2-[5-methyl-3-(methylamino)-2-oxo-3,4-dihydropyrido[2,3-b][1,4]diazepin-1-yl]acetyl]amino]-4-oxobutanoic acid

(3S)-3-[[2-[5-methyl-3-(methylamino)-2-oxo-3,4-dihydropyrido[2,3-b][1,4]diazepin-1-yl]acetyl]amino]-4-oxobutanoic acid (PubChem CID 59902481) has the molecular formula C16H21N5O5 and a molecular weight of 363.37 g/mol. Its IUPAC name is (3S)-3-[[2-[5-methyl-3-(methylamino)-2-oxo-3,4-dihydropyrido[2,3-b][1,4]diazepin-1-yl]acetyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[2-[5-methyl-3-(methylamino)-2-oxo-3,4-dihydropyrido[2,3-b][1,4]diazepin-1-yl]acetyl]amino]-4-oxobutanoic acid
PubChem CID59902481
Molecular FormulaC16H21N5O5
Molecular Weight363.37 g/mol
Exact Mass363.15
IUPAC Name(3S)-3-[[2-[5-methyl-3-(methylamino)-2-oxo-3,4-dihydropyrido[2,3-b][1,4]diazepin-1-yl]acetyl]amino]-4-oxobutanoic acid
SMILESCNC1CN(C)c2ncccc2N(CC(=O)N[C@H](C=O)CC(=O)O)C1=O
InChIInChI=1S/C16H21N5O5/c1-17-11-7-20(2)15-12(4-3-5-18-15)21(16(11)26)8-13(23)19-10(9-22)6-14(24)25/h3-5,9-11,17H,6-8H2,1-2H3,(H,19,23)(H,24,25)/t10-,11?/m0/s1
InChIKeyGTIAAHCMHBGHDR-VUWPPUDQSA-N
XLogP-1.39
TPSA131.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 5-1.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze (3S)-3-[[2-[5-methyl-3-(methylamino)-2-oxo-3,4-dihydropyrido[2,3-b][1,4]diazepin-1-yl]acetyl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

(3S)-3-[[2-[(3S)-1-methyl-3-(methylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid
CID 59947604
2-[5-methyl-3-(methylamino)-2-oxo-3,4-dihydropyrido[2,3-b][1,4]diazepin-1-yl]acetic acid
CID 22954619
3-[[2-[3-benzamido-4-oxo-1-(3-oxobutanoyl)-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid
CID 18465663
(3S)-3-[[2-[(3S)-1-(2-hydroxyacetyl)-4-oxo-3-[(2-oxo-1H-pyrazine-3-carbonyl)amino]-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid
CID 59947394
(3S)-3-[[2-(3-benzamido-1-benzoyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl)acetyl]amino]-4-oxobutanoic acid
CID 87137056
(3S)-3-[[2-[(3S)-3-benzamido-4-oxo-1-(2-oxopropanoyl)-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid
CID 59947680
(3S)-3-[[2-[(3S)-3-benzamido-1-(2-hydroxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid
CID 59902590
actinium;(3S)-3-[[2-[(3S)-3-benzamido-1-(2-hydroxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid
CID 59902589
3-[[2-[3-(isoquinoline-1-carbonylamino)-1-(2-methylsulfonylacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid
CID 20670231
(3S)-3-[[2-[(3S)-3-benzamido-4-oxo-1-(3-phenylpropanoyl)-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid
CID 59947876
3-[[2-[1-acetyl-3-(benzenesulfonamido)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid
CID 22954730
(3S)-3-[[2-[(3S)-3-[(6-acetamidopyridine-2-carbonyl)amino]-1-(2-hydroxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid
CID 59947915

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-[5-methyl-3-(methylamino)-2-oxo-3,4-dihydropyrido[2,3-b][1,4]diazepin-1-yl]acetyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[[2-[5-methyl-3-(methylamino)-2-oxo-3,4-dihydropyrido[2,3-b][1,4]diazepin-1-yl]acetyl]amino]-4-oxobutanoic acid (CID 59902481) is (3S)-3-[[2-[5-methyl-3-(methylamino)-2-oxo-3,4-dihydropyrido[2,3-b][1,4]diazepin-1-yl]acetyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[[2-[5-methyl-3-(methylamino)-2-oxo-3,4-dihydropyrido[2,3-b][1,4]diazepin-1-yl]acetyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[[2-[5-methyl-3-(methylamino)-2-oxo-3,4-dihydropyrido[2,3-b][1,4]diazepin-1-yl]acetyl]amino]-4-oxobutanoic acid is CNC1CN(C)c2ncccc2N(CC(=O)N[C@H](C=O)CC(=O)O)C1=O.
What is the InChIKey of (3S)-3-[[2-[5-methyl-3-(methylamino)-2-oxo-3,4-dihydropyrido[2,3-b][1,4]diazepin-1-yl]acetyl]amino]-4-oxobutanoic acid?
The InChIKey is GTIAAHCMHBGHDR-VUWPPUDQSA-N. The full InChI is InChI=1S/C16H21N5O5/c1-17-11-7-20(2)15-12(4-3-5-18-15)21(16(11)26)8-13(23)19-10(9-22)6-14(24)25/h3-5,9-11,17H,6-8H2,1-2H3,(H,19,23)(H,24,25)/t10-,11?/m0/s1.
What are the key properties of (3S)-3-[[2-[5-methyl-3-(methylamino)-2-oxo-3,4-dihydropyrido[2,3-b][1,4]diazepin-1-yl]acetyl]amino]-4-oxobutanoic acid?
(3S)-3-[[2-[5-methyl-3-(methylamino)-2-oxo-3,4-dihydropyrido[2,3-b][1,4]diazepin-1-yl]acetyl]amino]-4-oxobutanoic acid has a molecular weight of 363.37 g/mol, XLogP of -1.39, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[2-[5-methyl-3-(methylamino)-2-oxo-3,4-dihydropyrido[2,3-b][1,4]diazepin-1-yl]acetyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 59902481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).