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

C17H22N4O5 — CID 59947604

IUPAC(3S)-3-[[2-[(3S)-1-methyl-3-(methylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid
SMILESCN[C@H]1CN(C)c2ccccc2N(CC(=O)N[C@H](C=O)CC(=O)O)C1=O
InChIInChI=1S/C17H22N4O5/c1-18-12-8-20(2)13-5-3-4-6-14(13)21(17(12)26)9-15(23)19-11(10-22)7-16(24)25/h3-6,10-12,18H,7-9H2,1-2H3,(H,19,23)(H,24,25)/t11-,12-/m0/s1
InChIKeyTUIAQMIPKGZMOQ-RYUDHWBXSA-N
MW362.39 g/mol
LogP-0.78
Rot. Bonds7

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

(3S)-3-[[2-[(3S)-1-methyl-3-(methylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid (PubChem CID 59947604) has the molecular formula C17H22N4O5 and a molecular weight of 362.39 g/mol. Its IUPAC name is (3S)-3-[[2-[(3S)-1-methyl-3-(methylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[2-[(3S)-1-methyl-3-(methylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid
PubChem CID59947604
Molecular FormulaC17H22N4O5
Molecular Weight362.39 g/mol
Exact Mass362.16
IUPAC Name(3S)-3-[[2-[(3S)-1-methyl-3-(methylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid
SMILESCN[C@H]1CN(C)c2ccccc2N(CC(=O)N[C@H](C=O)CC(=O)O)C1=O
InChIInChI=1S/C17H22N4O5/c1-18-12-8-20(2)13-5-3-4-6-14(13)21(17(12)26)9-15(23)19-11(10-22)7-16(24)25/h3-6,10-12,18H,7-9H2,1-2H3,(H,19,23)(H,24,25)/t11-,12-/m0/s1
InChIKeyTUIAQMIPKGZMOQ-RYUDHWBXSA-N
XLogP-0.78
TPSA119.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 5-0.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-[(3S)-1-methyl-3-(methylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid?
The IUPAC name of (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) is (3S)-3-[[2-[(3S)-1-methyl-3-(methylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[[2-[(3S)-1-methyl-3-(methylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[[2-[(3S)-1-methyl-3-(methylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid is CN[C@H]1CN(C)c2ccccc2N(CC(=O)N[C@H](C=O)CC(=O)O)C1=O.
What is the InChIKey of (3S)-3-[[2-[(3S)-1-methyl-3-(methylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid?
The InChIKey is TUIAQMIPKGZMOQ-RYUDHWBXSA-N. The full InChI is InChI=1S/C17H22N4O5/c1-18-12-8-20(2)13-5-3-4-6-14(13)21(17(12)26)9-15(23)19-11(10-22)7-16(24)25/h3-6,10-12,18H,7-9H2,1-2H3,(H,19,23)(H,24,25)/t11-,12-/m0/s1.
What are the key properties of (3S)-3-[[2-[(3S)-1-methyl-3-(methylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid?
(3S)-3-[[2-[(3S)-1-methyl-3-(methylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid has a molecular weight of 362.39 g/mol, XLogP of -0.78, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[2-[(3S)-1-methyl-3-(methylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 59947604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).