[(3S)-3-[[(2S)-4-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]-2-oxo-4-phenylbutyl] 2,6-difluorobenzoate

C34H37F2N3O7 — CID 90663242

IUPAC[(3S)-3-[[(2S)-4-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]-2-oxo-4-phenylbutyl] 2,6-difluorobenzoate
SMILESCC(C)C[C@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)COC(=O)c1c(F)cccc1F
InChIInChI=1S/C34H37F2N3O7/c1-21(2)17-28(39-31(41)22(3)37-34(44)46-19-24-13-8-5-9-14-24)32(42)38-27(18-23-11-6-4-7-12-23)29(40)20-45-33(43)30-25(35)15-10-16-26(30)36/h4-16,21-22,27-28H,17-20H2,1-3H3,(H,37,44)(H,38,42)(H,39,41)/t22-,27-,28-/m0/s1
InChIKeyIPJUVFGQNORFJK-FAQZDJIUSA-N
MW637.68 g/mol
LogP4.26
Rot. Bonds15

About [(3S)-3-[[(2S)-4-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]-2-oxo-4-phenylbutyl] 2,6-difluorobenzoate

[(3S)-3-[[(2S)-4-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]-2-oxo-4-phenylbutyl] 2,6-difluorobenzoate (PubChem CID 90663242) has the molecular formula C34H37F2N3O7 and a molecular weight of 637.68 g/mol. Its IUPAC name is [(3S)-3-[[(2S)-4-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]-2-oxo-4-phenylbutyl] 2,6-difluorobenzoate.

Molecular Properties

Compound Name[(3S)-3-[[(2S)-4-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]-2-oxo-4-phenylbutyl] 2,6-difluorobenzoate
PubChem CID90663242
Molecular FormulaC34H37F2N3O7
Molecular Weight637.68 g/mol
Exact Mass637.26
IUPAC Name[(3S)-3-[[(2S)-4-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]-2-oxo-4-phenylbutyl] 2,6-difluorobenzoate
SMILESCC(C)C[C@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)COC(=O)c1c(F)cccc1F
InChIInChI=1S/C34H37F2N3O7/c1-21(2)17-28(39-31(41)22(3)37-34(44)46-19-24-13-8-5-9-14-24)32(42)38-27(18-23-11-6-4-7-12-23)29(40)20-45-33(43)30-25(35)15-10-16-26(30)36/h4-16,21-22,27-28H,17-20H2,1-3H3,(H,37,44)(H,38,42)(H,39,41)/t22-,27-,28-/m0/s1
InChIKeyIPJUVFGQNORFJK-FAQZDJIUSA-N
XLogP4.26
TPSA139.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.68
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [(3S)-3-[[(2S)-4-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]-2-oxo-4-phenylbutyl] 2,6-difluorobenzoate with MolForge

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Related Compounds

benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-4-fluoro-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 102330816
benzyl (2S)-2-[[(2S)-1-[[(2S)-4-(2,6-difluorobenzoyl)oxy-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 90663246
benzyl N-[(2S)-1-[[(2S)-4-bis(phenylmethoxy)phosphoryloxy-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 57322937
4-methyl-2-[2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoylamino]pentanoic acid
CID 70145371
benzyl N-[(2S)-4-methyl-1-[[(2S)-4-methylsulfinyl-3-oxo-1-phenylbutan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 70049940
benzyl N-[(2S)-4-methyl-1-[[4-[(S)-methylsulfinyl]-3-oxo-1-phenylbutan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 54331254
benzyl N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]-3-phenylpropan-2-yl]amino]propan-2-yl]carbamate
CID 59171170
methyl (2S)-3-methyl-2-[[(2R)-3-phenyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanoate
CID 14581841
methyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 7237625
CID 67335724
CID 67335724
benzyl N-[(2S)-1-[(4-fluoro-3-oxo-1-phenylbutan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 44566009
benzyl N-[(2S)-1-[[(2S)-1-[[(3S)-1-hydroxy-5-methyl-2-oxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 67703494

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[[(2S)-4-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]-2-oxo-4-phenylbutyl] 2,6-difluorobenzoate?
The IUPAC name of [(3S)-3-[[(2S)-4-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]-2-oxo-4-phenylbutyl] 2,6-difluorobenzoate (CID 90663242) is [(3S)-3-[[(2S)-4-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]-2-oxo-4-phenylbutyl] 2,6-difluorobenzoate.
What is the SMILES notation for [(3S)-3-[[(2S)-4-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]-2-oxo-4-phenylbutyl] 2,6-difluorobenzoate?
The canonical SMILES for [(3S)-3-[[(2S)-4-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]-2-oxo-4-phenylbutyl] 2,6-difluorobenzoate is CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)COC(=O)c1c(F)cccc1F.
What is the InChIKey of [(3S)-3-[[(2S)-4-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]-2-oxo-4-phenylbutyl] 2,6-difluorobenzoate?
The InChIKey is IPJUVFGQNORFJK-FAQZDJIUSA-N. The full InChI is InChI=1S/C34H37F2N3O7/c1-21(2)17-28(39-31(41)22(3)37-34(44)46-19-24-13-8-5-9-14-24)32(42)38-27(18-23-11-6-4-7-12-23)29(40)20-45-33(43)30-25(35)15-10-16-26(30)36/h4-16,21-22,27-28H,17-20H2,1-3H3,(H,37,44)(H,38,42)(H,39,41)/t22-,27-,28-/m0/s1.
What are the key properties of [(3S)-3-[[(2S)-4-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]-2-oxo-4-phenylbutyl] 2,6-difluorobenzoate?
[(3S)-3-[[(2S)-4-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]-2-oxo-4-phenylbutyl] 2,6-difluorobenzoate has a molecular weight of 637.68 g/mol, XLogP of 4.26, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[[(2S)-4-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]-2-oxo-4-phenylbutyl] 2,6-difluorobenzoate is sourced from PubChem (CID 90663242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).