tert-butyl N-[(E,2S,3S,7S,8R)-8-benzyl-3,7-dihydroxy-9-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-9-oxonon-5-en-2-yl]carbamate

C41H55N3O7 — CID 58868020

IUPACtert-butyl N-[(E,2S,3S,7S,8R)-8-benzyl-3,7-dihydroxy-9-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-9-oxonon-5-en-2-yl]carbamate
SMILESCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)[C@@H](O)/C=C/C[C@H](O)[C@H](Cc1ccc(OC(C)(C)C)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C41H55N3O7/c1-40(2,3)50-31-23-21-30(22-24-31)26-33(44-39(49)51-41(4,5)6)36(46)20-14-19-35(45)32(25-28-15-10-8-11-16-28)37(47)43-34(38(48)42-7)27-29-17-12-9-13-18-29/h8-19,21-24,32-36,45-46H,20,25-27H2,1-7H3,(H,42,48)(H,43,47)(H,44,49)/b19-14+/t32-,33+,34+,35+,36+/m1/s1
InChIKeyRWFATRRWKSTVHU-DPJHMIKASA-N
MW701.91 g/mol
LogP5.30
Rot. Bonds16

About tert-butyl N-[(E,2S,3S,7S,8R)-8-benzyl-3,7-dihydroxy-9-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-9-oxonon-5-en-2-yl]carbamate

tert-butyl N-[(E,2S,3S,7S,8R)-8-benzyl-3,7-dihydroxy-9-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-9-oxonon-5-en-2-yl]carbamate (PubChem CID 58868020) has the molecular formula C41H55N3O7 and a molecular weight of 701.91 g/mol. Its IUPAC name is tert-butyl N-[(E,2S,3S,7S,8R)-8-benzyl-3,7-dihydroxy-9-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-9-oxonon-5-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E,2S,3S,7S,8R)-8-benzyl-3,7-dihydroxy-9-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-9-oxonon-5-en-2-yl]carbamate
PubChem CID58868020
Molecular FormulaC41H55N3O7
Molecular Weight701.91 g/mol
Exact Mass701.40
IUPAC Nametert-butyl N-[(E,2S,3S,7S,8R)-8-benzyl-3,7-dihydroxy-9-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-9-oxonon-5-en-2-yl]carbamate
SMILESCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)[C@@H](O)/C=C/C[C@H](O)[C@H](Cc1ccc(OC(C)(C)C)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C41H55N3O7/c1-40(2,3)50-31-23-21-30(22-24-31)26-33(44-39(49)51-41(4,5)6)36(46)20-14-19-35(45)32(25-28-15-10-8-11-16-28)37(47)43-34(38(48)42-7)27-29-17-12-9-13-18-29/h8-19,21-24,32-36,45-46H,20,25-27H2,1-7H3,(H,42,48)(H,43,47)(H,44,49)/b19-14+/t32-,33+,34+,35+,36+/m1/s1
InChIKeyRWFATRRWKSTVHU-DPJHMIKASA-N
XLogP5.30
TPSA146.22 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.91
LogP ≤ 55.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl N-[(E,2S,3S,7S,8R)-8-benzyl-3,7-dihydroxy-9-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-9-oxonon-5-en-2-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[(2S)-1-anilino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamate
CID 69346672
tert-butyl N-[(2S,3R)-3-hydroxy-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]hex-5-en-2-yl]carbamate
CID 58868039
tert-butyl N-[(2R)-3-methyl-1-[[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]carbamate
CID 10937708
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
CID 7017901
(E)-2-benzyl-9-[2,6-dimethyl-4-(2-methylpropoxy)phenyl]-3,7-dihydroxy-8-[(2-methylpropan-2-yl)oxycarbonylamino]non-4-enoic acid
CID 163938139
(3S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 170895505
(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 14020970
3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pentanoic acid
CID 5162034
tert-butyl N-[(2R)-3,4-dihydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate
CID 51357391
(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 6917544
tert-butyl N-[(2S,3S)-3-hydroxy-4-[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]sulfanyl-1-phenylbutan-2-yl]carbamate
CID 15454052
tert-butyl N-[(2S,3R)-3-hydroxy-4-[2-(methylamino)ethylamino]-1-phenylbutan-2-yl]carbamate
CID 142012207

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E,2S,3S,7S,8R)-8-benzyl-3,7-dihydroxy-9-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-9-oxonon-5-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(E,2S,3S,7S,8R)-8-benzyl-3,7-dihydroxy-9-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-9-oxonon-5-en-2-yl]carbamate (CID 58868020) is tert-butyl N-[(E,2S,3S,7S,8R)-8-benzyl-3,7-dihydroxy-9-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-9-oxonon-5-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(E,2S,3S,7S,8R)-8-benzyl-3,7-dihydroxy-9-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-9-oxonon-5-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(E,2S,3S,7S,8R)-8-benzyl-3,7-dihydroxy-9-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-9-oxonon-5-en-2-yl]carbamate is CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)[C@@H](O)/C=C/C[C@H](O)[C@H](Cc1ccc(OC(C)(C)C)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(E,2S,3S,7S,8R)-8-benzyl-3,7-dihydroxy-9-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-9-oxonon-5-en-2-yl]carbamate?
The InChIKey is RWFATRRWKSTVHU-DPJHMIKASA-N. The full InChI is InChI=1S/C41H55N3O7/c1-40(2,3)50-31-23-21-30(22-24-31)26-33(44-39(49)51-41(4,5)6)36(46)20-14-19-35(45)32(25-28-15-10-8-11-16-28)37(47)43-34(38(48)42-7)27-29-17-12-9-13-18-29/h8-19,21-24,32-36,45-46H,20,25-27H2,1-7H3,(H,42,48)(H,43,47)(H,44,49)/b19-14+/t32-,33+,34+,35+,36+/m1/s1.
What are the key properties of tert-butyl N-[(E,2S,3S,7S,8R)-8-benzyl-3,7-dihydroxy-9-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-9-oxonon-5-en-2-yl]carbamate?
tert-butyl N-[(E,2S,3S,7S,8R)-8-benzyl-3,7-dihydroxy-9-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-9-oxonon-5-en-2-yl]carbamate has a molecular weight of 701.91 g/mol, XLogP of 5.30, 16 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E,2S,3S,7S,8R)-8-benzyl-3,7-dihydroxy-9-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-9-oxonon-5-en-2-yl]carbamate is sourced from PubChem (CID 58868020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).