(3S)-4-[2-[3-(dibenzylcarbamoyl)oxirane-2-carbonyl]hydrazinyl]-3-[[(2S)-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid

C39H46N6O9 — CID 10101527

IUPAC(3S)-4-[2-[3-(dibenzylcarbamoyl)oxirane-2-carbonyl]hydrazinyl]-3-[[(2S)-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid
SMILESCC(C)[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NNC(=O)C1OC1C(=O)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C39H46N6O9/c1-24(2)32(42-30(46)20-19-26-13-7-4-8-14-26)37(51)40-25(3)35(49)41-29(21-31(47)48)36(50)43-44-38(52)33-34(54-33)39(53)45(22-27-15-9-5-10-16-27)23-28-17-11-6-12-18-28/h4-18,24-25,29,32-34H,19-23H2,1-3H3,(H,40,51)(H,41,49)(H,42,46)(H,43,50)(H,44,52)(H,47,48)/t25-,29-,32-,33?,34?/m0/s1
InChIKeyKONHFNRQZZBRFO-CJPOJETDSA-N
MW742.83 g/mol
LogP1.37
Rot. Bonds18

About (3S)-4-[2-[3-(dibenzylcarbamoyl)oxirane-2-carbonyl]hydrazinyl]-3-[[(2S)-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid

(3S)-4-[2-[3-(dibenzylcarbamoyl)oxirane-2-carbonyl]hydrazinyl]-3-[[(2S)-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid (PubChem CID 10101527) has the molecular formula C39H46N6O9 and a molecular weight of 742.83 g/mol. Its IUPAC name is (3S)-4-[2-[3-(dibenzylcarbamoyl)oxirane-2-carbonyl]hydrazinyl]-3-[[(2S)-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-4-[2-[3-(dibenzylcarbamoyl)oxirane-2-carbonyl]hydrazinyl]-3-[[(2S)-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid
PubChem CID10101527
Molecular FormulaC39H46N6O9
Molecular Weight742.83 g/mol
Exact Mass742.33
IUPAC Name(3S)-4-[2-[3-(dibenzylcarbamoyl)oxirane-2-carbonyl]hydrazinyl]-3-[[(2S)-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid
SMILESCC(C)[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NNC(=O)C1OC1C(=O)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C39H46N6O9/c1-24(2)32(42-30(46)20-19-26-13-7-4-8-14-26)37(51)40-25(3)35(49)41-29(21-31(47)48)36(50)43-44-38(52)33-34(54-33)39(53)45(22-27-15-9-5-10-16-27)23-28-17-11-6-12-18-28/h4-18,24-25,29,32-34H,19-23H2,1-3H3,(H,40,51)(H,41,49)(H,42,46)(H,43,50)(H,44,52)(H,47,48)/t25-,29-,32-,33?,34?/m0/s1
InChIKeyKONHFNRQZZBRFO-CJPOJETDSA-N
XLogP1.37
TPSA215.64 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.83
LogP ≤ 51.37
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (3S)-4-[2-[3-(dibenzylcarbamoyl)oxirane-2-carbonyl]hydrazinyl]-3-[[(2S)-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

3-[[(2S)-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]propanoyl]amino]-4-oxo-7-phenylheptanoic acid
CID 70045653
(3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]propanoyl]amino]-4-oxo-5-(2,3,4,5,6-pentafluorobenzoyl)oxypentanoic acid
CID 10394403
5,5-difluoro-4-hydroxy-3-[[(2S)-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]propanoyl]amino]-8-phenyloctanoic acid
CID 151264085
(4S)-5-[[(2S)-1-[[(2S)-3-carboxy-1-[2-(3-ethoxycarbonyloxirane-2-carbonyl)hydrazinyl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 10439240
3-[[(2S)-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]propanoyl]amino]-4-oxo-5-(5-pyridin-2-yltetrazol-2-yl)pentanoic acid
CID 22881357
(3S)-3-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
CID 59123821
benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1,4-dioxo-1-[2-[3-(2-phenylethyl)oxirane-2-carbonyl]hydrazinyl]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 10054236
5-[5-(2,3-dichlorophenyl)tetrazol-2-yl]-3-[[(2S)-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]propanoyl]amino]-4-oxopentanoic acid
CID 22881332
(3S)-4-(fluoromethoxy)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid
CID 102069775
4-oxo-3-(3-phenylpropanoylamino)pentanoic acid
CID 22339955
3-[2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoylamino]-4-oxo-5-(2-phenylethylsulfonylamino)pentanoic acid
CID 18354252
(2R)-2-(3-phenylpropanoylamino)butanedioic acid
CID 59098389

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[2-[3-(dibenzylcarbamoyl)oxirane-2-carbonyl]hydrazinyl]-3-[[(2S)-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-4-[2-[3-(dibenzylcarbamoyl)oxirane-2-carbonyl]hydrazinyl]-3-[[(2S)-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid (CID 10101527) is (3S)-4-[2-[3-(dibenzylcarbamoyl)oxirane-2-carbonyl]hydrazinyl]-3-[[(2S)-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-4-[2-[3-(dibenzylcarbamoyl)oxirane-2-carbonyl]hydrazinyl]-3-[[(2S)-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-4-[2-[3-(dibenzylcarbamoyl)oxirane-2-carbonyl]hydrazinyl]-3-[[(2S)-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid is CC(C)[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NNC(=O)C1OC1C(=O)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (3S)-4-[2-[3-(dibenzylcarbamoyl)oxirane-2-carbonyl]hydrazinyl]-3-[[(2S)-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid?
The InChIKey is KONHFNRQZZBRFO-CJPOJETDSA-N. The full InChI is InChI=1S/C39H46N6O9/c1-24(2)32(42-30(46)20-19-26-13-7-4-8-14-26)37(51)40-25(3)35(49)41-29(21-31(47)48)36(50)43-44-38(52)33-34(54-33)39(53)45(22-27-15-9-5-10-16-27)23-28-17-11-6-12-18-28/h4-18,24-25,29,32-34H,19-23H2,1-3H3,(H,40,51)(H,41,49)(H,42,46)(H,43,50)(H,44,52)(H,47,48)/t25-,29-,32-,33?,34?/m0/s1.
What are the key properties of (3S)-4-[2-[3-(dibenzylcarbamoyl)oxirane-2-carbonyl]hydrazinyl]-3-[[(2S)-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid?
(3S)-4-[2-[3-(dibenzylcarbamoyl)oxirane-2-carbonyl]hydrazinyl]-3-[[(2S)-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid has a molecular weight of 742.83 g/mol, XLogP of 1.37, 18 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[2-[3-(dibenzylcarbamoyl)oxirane-2-carbonyl]hydrazinyl]-3-[[(2S)-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 10101527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).