methyl (2S)-2-[[(2S,3S)-3-methyl-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-phenylmethoxyamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoate

C46H56N4O8 — CID 10747873

IUPACmethyl (2S)-2-[[(2S,3S)-3-methyl-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-phenylmethoxyamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoate
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)N(OCc1ccccc1)C(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC
InChIInChI=1S/C46H56N4O8/c1-7-32(2)40(42(52)47-38(44(54)56-6)29-34-22-14-9-15-23-34)49-41(51)39(30-35-24-16-10-17-25-35)50(57-31-36-26-18-11-19-27-36)43(53)37(28-33-20-12-8-13-21-33)48-45(55)58-46(3,4)5/h8-27,32,37-40H,7,28-31H2,1-6H3,(H,47,52)(H,48,55)(H,49,51)/t32-,37-,38-,39-,40-/m0/s1
InChIKeyHZDMVKINSPOYAS-JYICSXSCSA-N
MW792.97 g/mol
LogP6.13
Rot. Bonds19

About methyl (2S)-2-[[(2S,3S)-3-methyl-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-phenylmethoxyamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoate

methyl (2S)-2-[[(2S,3S)-3-methyl-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-phenylmethoxyamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoate (PubChem CID 10747873) has the molecular formula C46H56N4O8 and a molecular weight of 792.97 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S,3S)-3-methyl-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-phenylmethoxyamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S,3S)-3-methyl-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-phenylmethoxyamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoate
PubChem CID10747873
Molecular FormulaC46H56N4O8
Molecular Weight792.97 g/mol
Exact Mass792.41
IUPAC Namemethyl (2S)-2-[[(2S,3S)-3-methyl-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-phenylmethoxyamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoate
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)N(OCc1ccccc1)C(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC
InChIInChI=1S/C46H56N4O8/c1-7-32(2)40(42(52)47-38(44(54)56-6)29-34-22-14-9-15-23-34)49-41(51)39(30-35-24-16-10-17-25-35)50(57-31-36-26-18-11-19-27-36)43(53)37(28-33-20-12-8-13-21-33)48-45(55)58-46(3,4)5/h8-27,32,37-40H,7,28-31H2,1-6H3,(H,47,52)(H,48,55)(H,49,51)/t32-,37-,38-,39-,40-/m0/s1
InChIKeyHZDMVKINSPOYAS-JYICSXSCSA-N
XLogP6.13
TPSA152.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.97
LogP ≤ 56.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-[[(2S,3S)-3-methyl-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-phenylmethoxyamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoate with MolForge

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Related Compounds

methyl (2S)-2-[[(2S)-2-[[(2S,3S)-3-methyl-2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-(phenylmethoxycarbonylamino)amino]acetyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 10819515
methyl (2S)-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylmethoxypropanoate
CID 131739575
2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoic acid
CID 14256958
methyl (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoyl]amino]propanoate
CID 102386415
benzyl 4-[[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 5322360
methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 101197830
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 7452250
methyl (2S)-2-[[(2R,3R)-2-[[(2R)-2-[[(3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoate
CID 10556680
methyl (2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoate
CID 91143791
tert-butyl N-[(2R)-1-[[(2S,3S)-1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 129441312
tert-butyl N-[(2R)-1-[[(2S,3S)-1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 129431259
tert-butyl N-[(2S)-1-[[(2S,3S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 129431258

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S,3S)-3-methyl-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-phenylmethoxyamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[[(2S,3S)-3-methyl-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-phenylmethoxyamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoate (CID 10747873) is methyl (2S)-2-[[(2S,3S)-3-methyl-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-phenylmethoxyamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S,3S)-3-methyl-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-phenylmethoxyamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[[(2S,3S)-3-methyl-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-phenylmethoxyamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoate is CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)N(OCc1ccccc1)C(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[[(2S,3S)-3-methyl-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-phenylmethoxyamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoate?
The InChIKey is HZDMVKINSPOYAS-JYICSXSCSA-N. The full InChI is InChI=1S/C46H56N4O8/c1-7-32(2)40(42(52)47-38(44(54)56-6)29-34-22-14-9-15-23-34)49-41(51)39(30-35-24-16-10-17-25-35)50(57-31-36-26-18-11-19-27-36)43(53)37(28-33-20-12-8-13-21-33)48-45(55)58-46(3,4)5/h8-27,32,37-40H,7,28-31H2,1-6H3,(H,47,52)(H,48,55)(H,49,51)/t32-,37-,38-,39-,40-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S,3S)-3-methyl-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-phenylmethoxyamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoate?
methyl (2S)-2-[[(2S,3S)-3-methyl-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-phenylmethoxyamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoate has a molecular weight of 792.97 g/mol, XLogP of 6.13, 19 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S,3S)-3-methyl-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-phenylmethoxyamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 10747873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).