ethyl (3S,4S)-3-hydroxy-4-[[(3S,4S)-3-hydroxy-4-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-methylamino]-3-phenylpropanoyl]amino]-5-phenylpentanoyl]amino]-6-methylheptanoate

C46H64N4O10 — CID 10887371

IUPACethyl (3S,4S)-3-hydroxy-4-[[(3S,4S)-3-hydroxy-4-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-methylamino]-3-phenylpropanoyl]amino]-5-phenylpentanoyl]amino]-6-methylheptanoate
SMILESCCOC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C46H64N4O10/c1-9-59-42(54)29-40(52)35(24-30(2)3)47-41(53)28-39(51)36(25-31-16-12-10-13-17-31)48-43(55)38(27-32-18-14-11-15-19-32)50(7)44(56)37(49-45(57)60-46(4,5)6)26-33-20-22-34(58-8)23-21-33/h10-23,30,35-40,51-52H,9,24-29H2,1-8H3,(H,47,53)(H,48,55)(H,49,57)/t35-,36-,37-,38-,39-,40-/m0/s1
InChIKeyFHVFDJASQRHXBG-UNHORJANSA-N
MW833.04 g/mol
LogP4.52
Rot. Bonds22

About ethyl (3S,4S)-3-hydroxy-4-[[(3S,4S)-3-hydroxy-4-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-methylamino]-3-phenylpropanoyl]amino]-5-phenylpentanoyl]amino]-6-methylheptanoate

ethyl (3S,4S)-3-hydroxy-4-[[(3S,4S)-3-hydroxy-4-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-methylamino]-3-phenylpropanoyl]amino]-5-phenylpentanoyl]amino]-6-methylheptanoate (PubChem CID 10887371) has the molecular formula C46H64N4O10 and a molecular weight of 833.04 g/mol. Its IUPAC name is ethyl (3S,4S)-3-hydroxy-4-[[(3S,4S)-3-hydroxy-4-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-methylamino]-3-phenylpropanoyl]amino]-5-phenylpentanoyl]amino]-6-methylheptanoate.

Molecular Properties

Compound Nameethyl (3S,4S)-3-hydroxy-4-[[(3S,4S)-3-hydroxy-4-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-methylamino]-3-phenylpropanoyl]amino]-5-phenylpentanoyl]amino]-6-methylheptanoate
PubChem CID10887371
Molecular FormulaC46H64N4O10
Molecular Weight833.04 g/mol
Exact Mass832.46
IUPAC Nameethyl (3S,4S)-3-hydroxy-4-[[(3S,4S)-3-hydroxy-4-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-methylamino]-3-phenylpropanoyl]amino]-5-phenylpentanoyl]amino]-6-methylheptanoate
SMILESCCOC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C46H64N4O10/c1-9-59-42(54)29-40(52)35(24-30(2)3)47-41(53)28-39(51)36(25-31-16-12-10-13-17-31)48-43(55)38(27-32-18-14-11-15-19-32)50(7)44(56)37(49-45(57)60-46(4,5)6)26-33-20-22-34(58-8)23-21-33/h10-23,30,35-40,51-52H,9,24-29H2,1-8H3,(H,47,53)(H,48,55)(H,49,57)/t35-,36-,37-,38-,39-,40-/m0/s1
InChIKeyFHVFDJASQRHXBG-UNHORJANSA-N
XLogP4.52
TPSA192.83 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms60
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500833.04
LogP ≤ 54.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze ethyl (3S,4S)-3-hydroxy-4-[[(3S,4S)-3-hydroxy-4-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-methylamino]-3-phenylpropanoyl]amino]-5-phenylpentanoyl]amino]-6-methylheptanoate with MolForge

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Related Compounds

ethyl (3S,4S)-3-hydroxy-4-[[(3S,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]amino]-6-methylheptanoate
CID 11071063
tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S)-3-hydroxy-5-[[6-(2-hydroxyethylamino)-6-oxohexyl]amino]-5-oxo-1-phenylpentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate
CID 15385453
(2R)-2-[[(2S)-2-[[(2S)-2-[[(3S,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]-methylamino]-3-phenylpropanoic acid
CID 118728017
methyl (2S)-2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 14560184
tert-butyl N-[(2R)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate
CID 70068091
tert-butyl N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 127261982
ethyl (3S,4S)-4-[[(3S,4S)-4-amino-3-hydroxy-6-methylheptanoyl]amino]-3-hydroxy-5-phenylpentanoate
CID 101169016
methyl (2R)-2-[[(3S,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]amino]-3-phenylpropanoate
CID 10672059
methyl (3S,4S)-3-hydroxy-4-[[(2S)-2-[[(3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-4-methylsulfonylbutanoyl]amino]heptanoyl]amino]propanoyl]amino]-6-methylheptanoate
CID 90662899
ethyl (3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]heptanoate
CID 11462976
5-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-4-[[(3S,4S)-3-hydroxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]amino]-5-oxopentanoic acid
CID 70050041
tert-butyl N-[(2S)-1-[[(2R)-1-amino-3-ethylsulfanyl-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 57102899

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4S)-3-hydroxy-4-[[(3S,4S)-3-hydroxy-4-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-methylamino]-3-phenylpropanoyl]amino]-5-phenylpentanoyl]amino]-6-methylheptanoate?
The IUPAC name of ethyl (3S,4S)-3-hydroxy-4-[[(3S,4S)-3-hydroxy-4-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-methylamino]-3-phenylpropanoyl]amino]-5-phenylpentanoyl]amino]-6-methylheptanoate (CID 10887371) is ethyl (3S,4S)-3-hydroxy-4-[[(3S,4S)-3-hydroxy-4-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-methylamino]-3-phenylpropanoyl]amino]-5-phenylpentanoyl]amino]-6-methylheptanoate.
What is the SMILES notation for ethyl (3S,4S)-3-hydroxy-4-[[(3S,4S)-3-hydroxy-4-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-methylamino]-3-phenylpropanoyl]amino]-5-phenylpentanoyl]amino]-6-methylheptanoate?
The canonical SMILES for ethyl (3S,4S)-3-hydroxy-4-[[(3S,4S)-3-hydroxy-4-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-methylamino]-3-phenylpropanoyl]amino]-5-phenylpentanoyl]amino]-6-methylheptanoate is CCOC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl (3S,4S)-3-hydroxy-4-[[(3S,4S)-3-hydroxy-4-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-methylamino]-3-phenylpropanoyl]amino]-5-phenylpentanoyl]amino]-6-methylheptanoate?
The InChIKey is FHVFDJASQRHXBG-UNHORJANSA-N. The full InChI is InChI=1S/C46H64N4O10/c1-9-59-42(54)29-40(52)35(24-30(2)3)47-41(53)28-39(51)36(25-31-16-12-10-13-17-31)48-43(55)38(27-32-18-14-11-15-19-32)50(7)44(56)37(49-45(57)60-46(4,5)6)26-33-20-22-34(58-8)23-21-33/h10-23,30,35-40,51-52H,9,24-29H2,1-8H3,(H,47,53)(H,48,55)(H,49,57)/t35-,36-,37-,38-,39-,40-/m0/s1.
What are the key properties of ethyl (3S,4S)-3-hydroxy-4-[[(3S,4S)-3-hydroxy-4-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-methylamino]-3-phenylpropanoyl]amino]-5-phenylpentanoyl]amino]-6-methylheptanoate?
ethyl (3S,4S)-3-hydroxy-4-[[(3S,4S)-3-hydroxy-4-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-methylamino]-3-phenylpropanoyl]amino]-5-phenylpentanoyl]amino]-6-methylheptanoate has a molecular weight of 833.04 g/mol, XLogP of 4.52, 22 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4S)-3-hydroxy-4-[[(3S,4S)-3-hydroxy-4-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-methylamino]-3-phenylpropanoyl]amino]-5-phenylpentanoyl]amino]-6-methylheptanoate is sourced from PubChem (CID 10887371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).