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

C29H30N4O6 — CID 59121059

IUPAC(3S)-3-[[2-[(3S)-3-(naphthalen-2-ylmethylamino)-4-oxo-1-propanoyl-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid
SMILESCCC(=O)N1C[C@H](NCc2ccc3ccccc3c2)C(=O)N(CC(=O)N[C@H](C=O)CC(=O)O)c2ccccc21
InChIInChI=1S/C29H30N4O6/c1-2-27(36)32-16-23(30-15-19-11-12-20-7-3-4-8-21(20)13-19)29(39)33(25-10-6-5-9-24(25)32)17-26(35)31-22(18-34)14-28(37)38/h3-13,18,22-23,30H,2,14-17H2,1H3,(H,31,35)(H,37,38)/t22-,23-/m0/s1
InChIKeyKIBDCQULIXGLLN-GOTSBHOMSA-N
MW530.58 g/mol
LogP2.25
Rot. Bonds10

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

(3S)-3-[[2-[(3S)-3-(naphthalen-2-ylmethylamino)-4-oxo-1-propanoyl-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid (PubChem CID 59121059) has the molecular formula C29H30N4O6 and a molecular weight of 530.58 g/mol. Its IUPAC name is (3S)-3-[[2-[(3S)-3-(naphthalen-2-ylmethylamino)-4-oxo-1-propanoyl-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[2-[(3S)-3-(naphthalen-2-ylmethylamino)-4-oxo-1-propanoyl-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid
PubChem CID59121059
Molecular FormulaC29H30N4O6
Molecular Weight530.58 g/mol
Exact Mass530.22
IUPAC Name(3S)-3-[[2-[(3S)-3-(naphthalen-2-ylmethylamino)-4-oxo-1-propanoyl-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid
SMILESCCC(=O)N1C[C@H](NCc2ccc3ccccc3c2)C(=O)N(CC(=O)N[C@H](C=O)CC(=O)O)c2ccccc21
InChIInChI=1S/C29H30N4O6/c1-2-27(36)32-16-23(30-15-19-11-12-20-7-3-4-8-21(20)13-19)29(39)33(25-10-6-5-9-24(25)32)17-26(35)31-22(18-34)14-28(37)38/h3-13,18,22-23,30H,2,14-17H2,1H3,(H,31,35)(H,37,38)/t22-,23-/m0/s1
InChIKeyKIBDCQULIXGLLN-GOTSBHOMSA-N
XLogP2.25
TPSA136.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.58
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3S)-3-[[2-[(3S)-3-(naphthalen-2-ylmethylamino)-4-oxo-1-propanoyl-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-[(3S)-3-(naphthalen-2-ylmethylamino)-4-oxo-1-propanoyl-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[[2-[(3S)-3-(naphthalen-2-ylmethylamino)-4-oxo-1-propanoyl-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid (CID 59121059) is (3S)-3-[[2-[(3S)-3-(naphthalen-2-ylmethylamino)-4-oxo-1-propanoyl-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[[2-[(3S)-3-(naphthalen-2-ylmethylamino)-4-oxo-1-propanoyl-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[[2-[(3S)-3-(naphthalen-2-ylmethylamino)-4-oxo-1-propanoyl-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid is CCC(=O)N1C[C@H](NCc2ccc3ccccc3c2)C(=O)N(CC(=O)N[C@H](C=O)CC(=O)O)c2ccccc21.
What is the InChIKey of (3S)-3-[[2-[(3S)-3-(naphthalen-2-ylmethylamino)-4-oxo-1-propanoyl-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid?
The InChIKey is KIBDCQULIXGLLN-GOTSBHOMSA-N. The full InChI is InChI=1S/C29H30N4O6/c1-2-27(36)32-16-23(30-15-19-11-12-20-7-3-4-8-21(20)13-19)29(39)33(25-10-6-5-9-24(25)32)17-26(35)31-22(18-34)14-28(37)38/h3-13,18,22-23,30H,2,14-17H2,1H3,(H,31,35)(H,37,38)/t22-,23-/m0/s1.
What are the key properties of (3S)-3-[[2-[(3S)-3-(naphthalen-2-ylmethylamino)-4-oxo-1-propanoyl-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid?
(3S)-3-[[2-[(3S)-3-(naphthalen-2-ylmethylamino)-4-oxo-1-propanoyl-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid has a molecular weight of 530.58 g/mol, XLogP of 2.25, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[2-[(3S)-3-(naphthalen-2-ylmethylamino)-4-oxo-1-propanoyl-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 59121059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).