tert-butyl N-[(2S,3S,5R)-6-[[(1S)-2-(1H-benzimidazol-2-ylmethylamino)-2-oxo-1-phenylethyl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate

C40H45N5O5 — CID 5479301

IUPACtert-butyl N-[(2S,3S,5R)-6-[[(1S)-2-(1H-benzimidazol-2-ylmethylamino)-2-oxo-1-phenylethyl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CC(Cc1ccccc1)C(=O)N[C@H](C(=O)NCc1nc2ccccc2[nH]1)c1ccccc1
InChIInChI=1S/C40H45N5O5/c1-40(2,3)50-39(49)44-33(24-28-17-9-5-10-18-28)34(46)25-30(23-27-15-7-4-8-16-27)37(47)45-36(29-19-11-6-12-20-29)38(48)41-26-35-42-31-21-13-14-22-32(31)43-35/h4-22,30,33-34,36,46H,23-26H2,1-3H3,(H,41,48)(H,42,43)(H,44,49)(H,45,47)/t30?,33-,34-,36-/m0/s1
InChIKeyKZYLFEASAFYKMW-QLYBHIAYSA-N
MW675.83 g/mol
LogP5.78
Rot. Bonds14

About tert-butyl N-[(2S,3S,5R)-6-[[(1S)-2-(1H-benzimidazol-2-ylmethylamino)-2-oxo-1-phenylethyl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate

tert-butyl N-[(2S,3S,5R)-6-[[(1S)-2-(1H-benzimidazol-2-ylmethylamino)-2-oxo-1-phenylethyl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate (PubChem CID 5479301) has the molecular formula C40H45N5O5 and a molecular weight of 675.83 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S,5R)-6-[[(1S)-2-(1H-benzimidazol-2-ylmethylamino)-2-oxo-1-phenylethyl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3S,5R)-6-[[(1S)-2-(1H-benzimidazol-2-ylmethylamino)-2-oxo-1-phenylethyl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
PubChem CID5479301
Molecular FormulaC40H45N5O5
Molecular Weight675.83 g/mol
Exact Mass675.34
IUPAC Nametert-butyl N-[(2S,3S,5R)-6-[[(1S)-2-(1H-benzimidazol-2-ylmethylamino)-2-oxo-1-phenylethyl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CC(Cc1ccccc1)C(=O)N[C@H](C(=O)NCc1nc2ccccc2[nH]1)c1ccccc1
InChIInChI=1S/C40H45N5O5/c1-40(2,3)50-39(49)44-33(24-28-17-9-5-10-18-28)34(46)25-30(23-27-15-7-4-8-16-27)37(47)45-36(29-19-11-6-12-20-29)38(48)41-26-35-42-31-21-13-14-22-32(31)43-35/h4-22,30,33-34,36,46H,23-26H2,1-3H3,(H,41,48)(H,42,43)(H,44,49)(H,45,47)/t30?,33-,34-,36-/m0/s1
InChIKeyKZYLFEASAFYKMW-QLYBHIAYSA-N
XLogP5.78
TPSA145.44 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.83
LogP ≤ 55.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3S,5R)-6-[[(1S)-2-(1H-benzimidazol-2-ylmethylamino)-2-oxo-1-phenylethyl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3S,5R)-6-[[(1S)-2-(1H-benzimidazol-2-ylmethylamino)-2-oxo-1-phenylethyl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate (CID 5479301) is tert-butyl N-[(2S,3S,5R)-6-[[(1S)-2-(1H-benzimidazol-2-ylmethylamino)-2-oxo-1-phenylethyl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3S,5R)-6-[[(1S)-2-(1H-benzimidazol-2-ylmethylamino)-2-oxo-1-phenylethyl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3S,5R)-6-[[(1S)-2-(1H-benzimidazol-2-ylmethylamino)-2-oxo-1-phenylethyl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CC(Cc1ccccc1)C(=O)N[C@H](C(=O)NCc1nc2ccccc2[nH]1)c1ccccc1.
What is the InChIKey of tert-butyl N-[(2S,3S,5R)-6-[[(1S)-2-(1H-benzimidazol-2-ylmethylamino)-2-oxo-1-phenylethyl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate?
The InChIKey is KZYLFEASAFYKMW-QLYBHIAYSA-N. The full InChI is InChI=1S/C40H45N5O5/c1-40(2,3)50-39(49)44-33(24-28-17-9-5-10-18-28)34(46)25-30(23-27-15-7-4-8-16-27)37(47)45-36(29-19-11-6-12-20-29)38(48)41-26-35-42-31-21-13-14-22-32(31)43-35/h4-22,30,33-34,36,46H,23-26H2,1-3H3,(H,41,48)(H,42,43)(H,44,49)(H,45,47)/t30?,33-,34-,36-/m0/s1.
What are the key properties of tert-butyl N-[(2S,3S,5R)-6-[[(1S)-2-(1H-benzimidazol-2-ylmethylamino)-2-oxo-1-phenylethyl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate?
tert-butyl N-[(2S,3S,5R)-6-[[(1S)-2-(1H-benzimidazol-2-ylmethylamino)-2-oxo-1-phenylethyl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate has a molecular weight of 675.83 g/mol, XLogP of 5.78, 14 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3S,5R)-6-[[(1S)-2-(1H-benzimidazol-2-ylmethylamino)-2-oxo-1-phenylethyl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate is sourced from PubChem (CID 5479301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).