tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S)-6-[[1H-benzimidazol-2-yl(phenyl)methyl]amino]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate

C37H46N6O6 — CID 10078188

IUPACtert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S)-6-[[1H-benzimidazol-2-yl(phenyl)methyl]amino]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CCC(=O)NC(c1ccccc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C37H46N6O6/c1-23(38-34(46)24(2)39-36(48)49-37(3,4)5)35(47)42-29(22-25-14-8-6-9-15-25)30(44)20-21-31(45)43-32(26-16-10-7-11-17-26)33-40-27-18-12-13-19-28(27)41-33/h6-19,23-24,29-30,32,44H,20-22H2,1-5H3,(H,38,46)(H,39,48)(H,40,41)(H,42,47)(H,43,45)/t23-,24-,29-,30-,32?/m0/s1
InChIKeyMVXRDZALRYKYKG-PYAIMHOMSA-N
MW670.81 g/mol
LogP4.05
Rot. Bonds14

About tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S)-6-[[1H-benzimidazol-2-yl(phenyl)methyl]amino]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S)-6-[[1H-benzimidazol-2-yl(phenyl)methyl]amino]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 10078188) has the molecular formula C37H46N6O6 and a molecular weight of 670.81 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S)-6-[[1H-benzimidazol-2-yl(phenyl)methyl]amino]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S)-6-[[1H-benzimidazol-2-yl(phenyl)methyl]amino]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
PubChem CID10078188
Molecular FormulaC37H46N6O6
Molecular Weight670.81 g/mol
Exact Mass670.35
IUPAC Nametert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S)-6-[[1H-benzimidazol-2-yl(phenyl)methyl]amino]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CCC(=O)NC(c1ccccc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C37H46N6O6/c1-23(38-34(46)24(2)39-36(48)49-37(3,4)5)35(47)42-29(22-25-14-8-6-9-15-25)30(44)20-21-31(45)43-32(26-16-10-7-11-17-26)33-40-27-18-12-13-19-28(27)41-33/h6-19,23-24,29-30,32,44H,20-22H2,1-5H3,(H,38,46)(H,39,48)(H,40,41)(H,42,47)(H,43,45)/t23-,24-,29-,30-,32?/m0/s1
InChIKeyMVXRDZALRYKYKG-PYAIMHOMSA-N
XLogP4.05
TPSA174.54 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.81
LogP ≤ 54.05
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S)-6-[[1H-benzimidazol-2-yl(phenyl)methyl]amino]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(2S,3S)-6-[[1H-benzimidazol-2-yl(phenyl)methyl]amino]-3-[tert-butyl(dimethyl)silyl]oxy-6-oxo-1-phenylhexan-2-yl]carbamate
CID 10258618
N-[(S)-1H-benzimidazol-2-yl(phenyl)methyl]-3-(4-methoxyphenyl)propanamide
CID 110204562
tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S)-3-hydroxy-5-[[(2S)-1-[[(2S,3S)-3-hydroxy-1-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 155899140
tert-butyl N-[1-(1H-benzimidazol-2-yl)-2-(4-phenylmethoxyphenyl)ethyl]carbamate
CID 77225957
N-[1H-benzimidazol-2-yl(phenyl)methyl]-4-(2,5-dimethylpyrrol-1-yl)butanamide
CID 118986194
(3S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 170895505
(3S,4S)-3-hydroxy-4-[[(2S)-2-[[(3S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]amino]-5-phenylpentanoyl]amino]propanoyl]amino]-5-phenylpentanoic acid
CID 155899138
tert-butyl N-[1H-benzimidazol-2-yl-(2-fluorophenyl)methyl]carbamate
CID 123981706
N-[1H-benzimidazol-2-yl(phenyl)methyl]-2-phenylbutanamide
CID 43889826
tert-butyl N-[(2S,3R)-3-hydroxy-6-methyl-5-methylidene-1-phenylheptan-2-yl]carbamate
CID 10404599
tert-butyl N-[(2S)-1-oxo-1-[[(1S)-1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2-phenylethyl]amino]propan-2-yl]carbamate
CID 136812081
tert-butyl N-(3-hydroxy-1-phenyl-4-trimethylsilylbutan-2-yl)carbamate
CID 19365126

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S)-6-[[1H-benzimidazol-2-yl(phenyl)methyl]amino]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S)-6-[[1H-benzimidazol-2-yl(phenyl)methyl]amino]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate (CID 10078188) is tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S)-6-[[1H-benzimidazol-2-yl(phenyl)methyl]amino]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S)-6-[[1H-benzimidazol-2-yl(phenyl)methyl]amino]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S)-6-[[1H-benzimidazol-2-yl(phenyl)methyl]amino]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate is C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CCC(=O)NC(c1ccccc1)c1nc2ccccc2[nH]1.
What is the InChIKey of tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S)-6-[[1H-benzimidazol-2-yl(phenyl)methyl]amino]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is MVXRDZALRYKYKG-PYAIMHOMSA-N. The full InChI is InChI=1S/C37H46N6O6/c1-23(38-34(46)24(2)39-36(48)49-37(3,4)5)35(47)42-29(22-25-14-8-6-9-15-25)30(44)20-21-31(45)43-32(26-16-10-7-11-17-26)33-40-27-18-12-13-19-28(27)41-33/h6-19,23-24,29-30,32,44H,20-22H2,1-5H3,(H,38,46)(H,39,48)(H,40,41)(H,42,47)(H,43,45)/t23-,24-,29-,30-,32?/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S)-6-[[1H-benzimidazol-2-yl(phenyl)methyl]amino]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S)-6-[[1H-benzimidazol-2-yl(phenyl)methyl]amino]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 670.81 g/mol, XLogP of 4.05, 14 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S)-6-[[1H-benzimidazol-2-yl(phenyl)methyl]amino]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 10078188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).