tert-butyl N-[(2S,3R,4R)-5-[[2-(1H-benzimidazol-2-ylmethylamino)-2-oxo-1-phenylethyl]amino]-3-hydroxy-4-[(4-methoxyphenyl)methylamino]-5-oxo-1-phenylpentan-2-yl]carbamate

C40H46N6O6 — CID 5327568

IUPACtert-butyl N-[(2S,3R,4R)-5-[[2-(1H-benzimidazol-2-ylmethylamino)-2-oxo-1-phenylethyl]amino]-3-hydroxy-4-[(4-methoxyphenyl)methylamino]-5-oxo-1-phenylpentan-2-yl]carbamate
SMILESCOc1ccc(CN[C@@H](C(=O)NC(C(=O)NCc2nc3ccccc3[nH]2)c2ccccc2)[C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C40H46N6O6/c1-40(2,3)52-39(50)45-32(23-26-13-7-5-8-14-26)36(47)35(41-24-27-19-21-29(51-4)22-20-27)38(49)46-34(28-15-9-6-10-16-28)37(48)42-25-33-43-30-17-11-12-18-31(30)44-33/h5-22,32,34-36,41,47H,23-25H2,1-4H3,(H,42,48)(H,43,44)(H,45,50)(H,46,49)/t32-,34?,35+,36+/m0/s1
InChIKeyLLVJVNVNDLXYES-CZXPWCAQSA-N
MW706.84 g/mol
LogP4.70
Rot. Bonds15

About tert-butyl N-[(2S,3R,4R)-5-[[2-(1H-benzimidazol-2-ylmethylamino)-2-oxo-1-phenylethyl]amino]-3-hydroxy-4-[(4-methoxyphenyl)methylamino]-5-oxo-1-phenylpentan-2-yl]carbamate

tert-butyl N-[(2S,3R,4R)-5-[[2-(1H-benzimidazol-2-ylmethylamino)-2-oxo-1-phenylethyl]amino]-3-hydroxy-4-[(4-methoxyphenyl)methylamino]-5-oxo-1-phenylpentan-2-yl]carbamate (PubChem CID 5327568) has the molecular formula C40H46N6O6 and a molecular weight of 706.84 g/mol. Its IUPAC name is tert-butyl N-[(2S,3R,4R)-5-[[2-(1H-benzimidazol-2-ylmethylamino)-2-oxo-1-phenylethyl]amino]-3-hydroxy-4-[(4-methoxyphenyl)methylamino]-5-oxo-1-phenylpentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3R,4R)-5-[[2-(1H-benzimidazol-2-ylmethylamino)-2-oxo-1-phenylethyl]amino]-3-hydroxy-4-[(4-methoxyphenyl)methylamino]-5-oxo-1-phenylpentan-2-yl]carbamate
PubChem CID5327568
Molecular FormulaC40H46N6O6
Molecular Weight706.84 g/mol
Exact Mass706.35
IUPAC Nametert-butyl N-[(2S,3R,4R)-5-[[2-(1H-benzimidazol-2-ylmethylamino)-2-oxo-1-phenylethyl]amino]-3-hydroxy-4-[(4-methoxyphenyl)methylamino]-5-oxo-1-phenylpentan-2-yl]carbamate
SMILESCOc1ccc(CN[C@@H](C(=O)NC(C(=O)NCc2nc3ccccc3[nH]2)c2ccccc2)[C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C40H46N6O6/c1-40(2,3)52-39(50)45-32(23-26-13-7-5-8-14-26)36(47)35(41-24-27-19-21-29(51-4)22-20-27)38(49)46-34(28-15-9-6-10-16-28)37(48)42-25-33-43-30-17-11-12-18-31(30)44-33/h5-22,32,34-36,41,47H,23-25H2,1-4H3,(H,42,48)(H,43,44)(H,45,50)(H,46,49)/t32-,34?,35+,36+/m0/s1
InChIKeyLLVJVNVNDLXYES-CZXPWCAQSA-N
XLogP4.70
TPSA166.70 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.84
LogP ≤ 54.70
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[(2S,3R,4R)-5-[[2-(1H-benzimidazol-2-ylmethylamino)-2-oxo-1-phenylethyl]amino]-3-hydroxy-4-[(4-methoxyphenyl)methylamino]-5-oxo-1-phenylpentan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3R,4R)-5-[[2-(1H-benzimidazol-2-ylmethylamino)-2-oxo-1-phenylethyl]amino]-3-hydroxy-4-[(4-methoxyphenyl)methylamino]-5-oxo-1-phenylpentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3R,4R)-5-[[2-(1H-benzimidazol-2-ylmethylamino)-2-oxo-1-phenylethyl]amino]-3-hydroxy-4-[(4-methoxyphenyl)methylamino]-5-oxo-1-phenylpentan-2-yl]carbamate (CID 5327568) is tert-butyl N-[(2S,3R,4R)-5-[[2-(1H-benzimidazol-2-ylmethylamino)-2-oxo-1-phenylethyl]amino]-3-hydroxy-4-[(4-methoxyphenyl)methylamino]-5-oxo-1-phenylpentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3R,4R)-5-[[2-(1H-benzimidazol-2-ylmethylamino)-2-oxo-1-phenylethyl]amino]-3-hydroxy-4-[(4-methoxyphenyl)methylamino]-5-oxo-1-phenylpentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3R,4R)-5-[[2-(1H-benzimidazol-2-ylmethylamino)-2-oxo-1-phenylethyl]amino]-3-hydroxy-4-[(4-methoxyphenyl)methylamino]-5-oxo-1-phenylpentan-2-yl]carbamate is COc1ccc(CN[C@@H](C(=O)NC(C(=O)NCc2nc3ccccc3[nH]2)c2ccccc2)[C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[(2S,3R,4R)-5-[[2-(1H-benzimidazol-2-ylmethylamino)-2-oxo-1-phenylethyl]amino]-3-hydroxy-4-[(4-methoxyphenyl)methylamino]-5-oxo-1-phenylpentan-2-yl]carbamate?
The InChIKey is LLVJVNVNDLXYES-CZXPWCAQSA-N. The full InChI is InChI=1S/C40H46N6O6/c1-40(2,3)52-39(50)45-32(23-26-13-7-5-8-14-26)36(47)35(41-24-27-19-21-29(51-4)22-20-27)38(49)46-34(28-15-9-6-10-16-28)37(48)42-25-33-43-30-17-11-12-18-31(30)44-33/h5-22,32,34-36,41,47H,23-25H2,1-4H3,(H,42,48)(H,43,44)(H,45,50)(H,46,49)/t32-,34?,35+,36+/m0/s1.
What are the key properties of tert-butyl N-[(2S,3R,4R)-5-[[2-(1H-benzimidazol-2-ylmethylamino)-2-oxo-1-phenylethyl]amino]-3-hydroxy-4-[(4-methoxyphenyl)methylamino]-5-oxo-1-phenylpentan-2-yl]carbamate?
tert-butyl N-[(2S,3R,4R)-5-[[2-(1H-benzimidazol-2-ylmethylamino)-2-oxo-1-phenylethyl]amino]-3-hydroxy-4-[(4-methoxyphenyl)methylamino]-5-oxo-1-phenylpentan-2-yl]carbamate has a molecular weight of 706.84 g/mol, XLogP of 4.70, 15 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3R,4R)-5-[[2-(1H-benzimidazol-2-ylmethylamino)-2-oxo-1-phenylethyl]amino]-3-hydroxy-4-[(4-methoxyphenyl)methylamino]-5-oxo-1-phenylpentan-2-yl]carbamate is sourced from PubChem (CID 5327568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).