[(5S)-3-[amino-(4-fluorophenyl)methyl]-1-[(4-fluorophenyl)methyl-[[(2S)-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]butanoyl]amino]amino]-6-methyl-4-oxo-5-(phenylmethoxycarbonylamino)heptan-2-yl] benzoate

C50H57F2N7O7 — CID 87995274

IUPAC[(5S)-3-[amino-(4-fluorophenyl)methyl]-1-[(4-fluorophenyl)methyl-[[(2S)-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]butanoyl]amino]amino]-6-methyl-4-oxo-5-(phenylmethoxycarbonylamino)heptan-2-yl] benzoate
SMILESCC(C)[C@H](NC(=O)N(C)Cc1ccccn1)C(=O)NN(Cc1ccc(F)cc1)CC(OC(=O)c1ccccc1)C(C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(N)c1ccc(F)cc1
InChIInChI=1S/C50H57F2N7O7/c1-32(2)44(56-50(64)65-31-35-14-8-6-9-15-35)46(60)42(43(53)36-21-25-39(52)26-22-36)41(66-48(62)37-16-10-7-11-17-37)30-59(28-34-19-23-38(51)24-20-34)57-47(61)45(33(3)4)55-49(63)58(5)29-40-18-12-13-27-54-40/h6-27,32-33,41-45H,28-31,53H2,1-5H3,(H,55,63)(H,56,64)(H,57,61)/t41?,42?,43?,44-,45-/m0/s1
InChIKeyOCMBLHVCPVKFRE-FVSFOGOMSA-N
MW906.04 g/mol
LogP7.12
Rot. Bonds21

About [(5S)-3-[amino-(4-fluorophenyl)methyl]-1-[(4-fluorophenyl)methyl-[[(2S)-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]butanoyl]amino]amino]-6-methyl-4-oxo-5-(phenylmethoxycarbonylamino)heptan-2-yl] benzoate

[(5S)-3-[amino-(4-fluorophenyl)methyl]-1-[(4-fluorophenyl)methyl-[[(2S)-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]butanoyl]amino]amino]-6-methyl-4-oxo-5-(phenylmethoxycarbonylamino)heptan-2-yl] benzoate (PubChem CID 87995274) has the molecular formula C50H57F2N7O7 and a molecular weight of 906.04 g/mol. Its IUPAC name is [(5S)-3-[amino-(4-fluorophenyl)methyl]-1-[(4-fluorophenyl)methyl-[[(2S)-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]butanoyl]amino]amino]-6-methyl-4-oxo-5-(phenylmethoxycarbonylamino)heptan-2-yl] benzoate.

Molecular Properties

Compound Name[(5S)-3-[amino-(4-fluorophenyl)methyl]-1-[(4-fluorophenyl)methyl-[[(2S)-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]butanoyl]amino]amino]-6-methyl-4-oxo-5-(phenylmethoxycarbonylamino)heptan-2-yl] benzoate
PubChem CID87995274
Molecular FormulaC50H57F2N7O7
Molecular Weight906.04 g/mol
Exact Mass905.43
IUPAC Name[(5S)-3-[amino-(4-fluorophenyl)methyl]-1-[(4-fluorophenyl)methyl-[[(2S)-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]butanoyl]amino]amino]-6-methyl-4-oxo-5-(phenylmethoxycarbonylamino)heptan-2-yl] benzoate
SMILESCC(C)[C@H](NC(=O)N(C)Cc1ccccn1)C(=O)NN(Cc1ccc(F)cc1)CC(OC(=O)c1ccccc1)C(C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(N)c1ccc(F)cc1
InChIInChI=1S/C50H57F2N7O7/c1-32(2)44(56-50(64)65-31-35-14-8-6-9-15-35)46(60)42(43(53)36-21-25-39(52)26-22-36)41(66-48(62)37-16-10-7-11-17-37)30-59(28-34-19-23-38(51)24-20-34)57-47(61)45(33(3)4)55-49(63)58(5)29-40-18-12-13-27-54-40/h6-27,32-33,41-45H,28-31,53H2,1-5H3,(H,55,63)(H,56,64)(H,57,61)/t41?,42?,43?,44-,45-/m0/s1
InChIKeyOCMBLHVCPVKFRE-FVSFOGOMSA-N
XLogP7.12
TPSA185.29 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500906.04
LogP ≤ 57.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(5S)-3-[amino-(4-fluorophenyl)methyl]-1-[(4-fluorophenyl)methyl-[[(2S)-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]butanoyl]amino]amino]-6-methyl-4-oxo-5-(phenylmethoxycarbonylamino)heptan-2-yl] benzoate with MolForge

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Related Compounds

pyridin-3-ylmethyl N-[(2S,3R,4S,5S)-3,4-dihydroxy-5-[[(2S)-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
CID 18655512
benzyl N-[(3S)-4-methyl-2-oxo-1-pyridin-2-ylpentan-3-yl]carbamate
CID 46702033
N-[(3S)-7-[[[(2S)-2-acetamido-3-methylbutanoyl]amino]-[(4-phenylphenyl)methyl]amino]-5-[amino(phenyl)methyl]-6-hydroxy-2-methyl-4-oxoheptan-3-yl]acetamide
CID 70077662
(2S)-N-[(2S)-4,4-difluoro-5-[[(2S)-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]butanoyl]amino]-3-oxo-1,6-diphenylhexan-2-yl]-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]butanamide
CID 90470040
benzyl N-[(2S)-1-[(4-ethoxyphenyl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 55942821
(2R)-N-[(2S,4R,5S)-4-hydroxy-5-[[(2R)-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]butanamide
CID 100948701
pyridin-3-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[[(2S,3S)-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]pentanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
CID 18655598
pyridin-2-ylmethyl N-[(2S)-1-[[(2S,3R,4S)-3-hydroxy-1-(4-methylphenyl)-4-[[(2S)-3-methyl-2-(pyridin-2-ylmethoxycarbonylamino)butanoyl]amino]-5-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 70057327
pyridin-2-ylmethyl N-[(2S)-1-[[(2S,3S,4S,5S)-5-amino-3,4-dihydroxy-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18655529
[2-(4-fluorophenyl)-2-oxoethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 7923583
(2S)-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]propanoic acid
CID 78967862
benzyl N-[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamate
CID 70701209

Frequently Asked Questions

What is the IUPAC name of [(5S)-3-[amino-(4-fluorophenyl)methyl]-1-[(4-fluorophenyl)methyl-[[(2S)-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]butanoyl]amino]amino]-6-methyl-4-oxo-5-(phenylmethoxycarbonylamino)heptan-2-yl] benzoate?
The IUPAC name of [(5S)-3-[amino-(4-fluorophenyl)methyl]-1-[(4-fluorophenyl)methyl-[[(2S)-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]butanoyl]amino]amino]-6-methyl-4-oxo-5-(phenylmethoxycarbonylamino)heptan-2-yl] benzoate (CID 87995274) is [(5S)-3-[amino-(4-fluorophenyl)methyl]-1-[(4-fluorophenyl)methyl-[[(2S)-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]butanoyl]amino]amino]-6-methyl-4-oxo-5-(phenylmethoxycarbonylamino)heptan-2-yl] benzoate.
What is the SMILES notation for [(5S)-3-[amino-(4-fluorophenyl)methyl]-1-[(4-fluorophenyl)methyl-[[(2S)-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]butanoyl]amino]amino]-6-methyl-4-oxo-5-(phenylmethoxycarbonylamino)heptan-2-yl] benzoate?
The canonical SMILES for [(5S)-3-[amino-(4-fluorophenyl)methyl]-1-[(4-fluorophenyl)methyl-[[(2S)-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]butanoyl]amino]amino]-6-methyl-4-oxo-5-(phenylmethoxycarbonylamino)heptan-2-yl] benzoate is CC(C)[C@H](NC(=O)N(C)Cc1ccccn1)C(=O)NN(Cc1ccc(F)cc1)CC(OC(=O)c1ccccc1)C(C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(N)c1ccc(F)cc1.
What is the InChIKey of [(5S)-3-[amino-(4-fluorophenyl)methyl]-1-[(4-fluorophenyl)methyl-[[(2S)-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]butanoyl]amino]amino]-6-methyl-4-oxo-5-(phenylmethoxycarbonylamino)heptan-2-yl] benzoate?
The InChIKey is OCMBLHVCPVKFRE-FVSFOGOMSA-N. The full InChI is InChI=1S/C50H57F2N7O7/c1-32(2)44(56-50(64)65-31-35-14-8-6-9-15-35)46(60)42(43(53)36-21-25-39(52)26-22-36)41(66-48(62)37-16-10-7-11-17-37)30-59(28-34-19-23-38(51)24-20-34)57-47(61)45(33(3)4)55-49(63)58(5)29-40-18-12-13-27-54-40/h6-27,32-33,41-45H,28-31,53H2,1-5H3,(H,55,63)(H,56,64)(H,57,61)/t41?,42?,43?,44-,45-/m0/s1.
What are the key properties of [(5S)-3-[amino-(4-fluorophenyl)methyl]-1-[(4-fluorophenyl)methyl-[[(2S)-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]butanoyl]amino]amino]-6-methyl-4-oxo-5-(phenylmethoxycarbonylamino)heptan-2-yl] benzoate?
[(5S)-3-[amino-(4-fluorophenyl)methyl]-1-[(4-fluorophenyl)methyl-[[(2S)-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]butanoyl]amino]amino]-6-methyl-4-oxo-5-(phenylmethoxycarbonylamino)heptan-2-yl] benzoate has a molecular weight of 906.04 g/mol, XLogP of 7.12, 21 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-3-[amino-(4-fluorophenyl)methyl]-1-[(4-fluorophenyl)methyl-[[(2S)-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]butanoyl]amino]amino]-6-methyl-4-oxo-5-(phenylmethoxycarbonylamino)heptan-2-yl] benzoate is sourced from PubChem (CID 87995274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).