methyl N-[(2S)-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-[4-(4-methoxyphenyl)phenyl]-6-phenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C41H56N4O8 — CID 56594632

IUPACmethyl N-[(2S)-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-[4-(4-methoxyphenyl)phenyl]-6-phenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccc(-c2ccc(OC)cc2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C41H56N4O8/c1-40(2,3)34(44-38(49)52-8)36(47)42-30(23-26-13-11-10-12-14-26)25-33(46)32(43-37(48)35(41(4,5)6)45-39(50)53-9)24-27-15-17-28(18-16-27)29-19-21-31(51-7)22-20-29/h10-22,30,32-35,46H,23-25H2,1-9H3,(H,42,47)(H,43,48)(H,44,49)(H,45,50)/t30-,32-,33-,34+,35+/m0/s1
InChIKeyDBMJIXXZCNFJIZ-FWFBLIQJSA-N
MW732.92 g/mol
LogP5.41
Rot. Bonds15

About methyl N-[(2S)-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-[4-(4-methoxyphenyl)phenyl]-6-phenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-[4-(4-methoxyphenyl)phenyl]-6-phenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 56594632) has the molecular formula C41H56N4O8 and a molecular weight of 732.92 g/mol. Its IUPAC name is methyl N-[(2S)-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-[4-(4-methoxyphenyl)phenyl]-6-phenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-[4-(4-methoxyphenyl)phenyl]-6-phenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
PubChem CID56594632
Molecular FormulaC41H56N4O8
Molecular Weight732.92 g/mol
Exact Mass732.41
IUPAC Namemethyl N-[(2S)-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-[4-(4-methoxyphenyl)phenyl]-6-phenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccc(-c2ccc(OC)cc2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C41H56N4O8/c1-40(2,3)34(44-38(49)52-8)36(47)42-30(23-26-13-11-10-12-14-26)25-33(46)32(43-37(48)35(41(4,5)6)45-39(50)53-9)24-27-15-17-28(18-16-27)29-19-21-31(51-7)22-20-29/h10-22,30,32-35,46H,23-25H2,1-9H3,(H,42,47)(H,43,48)(H,44,49)(H,45,50)/t30-,32-,33-,34+,35+/m0/s1
InChIKeyDBMJIXXZCNFJIZ-FWFBLIQJSA-N
XLogP5.41
TPSA164.32 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.92
LogP ≤ 55.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze methyl N-[(2S)-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-[4-(4-methoxyphenyl)phenyl]-6-phenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-[4-(4-methoxyphenyl)phenyl]-6-phenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-[4-(4-methoxyphenyl)phenyl]-6-phenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 56594632) is methyl N-[(2S)-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-[4-(4-methoxyphenyl)phenyl]-6-phenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-[4-(4-methoxyphenyl)phenyl]-6-phenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-[4-(4-methoxyphenyl)phenyl]-6-phenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccc(-c2ccc(OC)cc2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C.
What is the InChIKey of methyl N-[(2S)-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-[4-(4-methoxyphenyl)phenyl]-6-phenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The InChIKey is DBMJIXXZCNFJIZ-FWFBLIQJSA-N. The full InChI is InChI=1S/C41H56N4O8/c1-40(2,3)34(44-38(49)52-8)36(47)42-30(23-26-13-11-10-12-14-26)25-33(46)32(43-37(48)35(41(4,5)6)45-39(50)53-9)24-27-15-17-28(18-16-27)29-19-21-31(51-7)22-20-29/h10-22,30,32-35,46H,23-25H2,1-9H3,(H,42,47)(H,43,48)(H,44,49)(H,45,50)/t30-,32-,33-,34+,35+/m0/s1.
What are the key properties of methyl N-[(2S)-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-[4-(4-methoxyphenyl)phenyl]-6-phenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-[4-(4-methoxyphenyl)phenyl]-6-phenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 732.92 g/mol, XLogP of 5.41, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-[4-(4-methoxyphenyl)phenyl]-6-phenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 56594632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).