benzyl N-[(2S)-1-[[4-(benzylamino)-5-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-5-oxo-1-phenylpentan-2-yl]amino]-1-oxopropan-2-yl]carbamate

C41H49N5O6 — CID 20832593

IUPACbenzyl N-[(2S)-1-[[4-(benzylamino)-5-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-5-oxo-1-phenylpentan-2-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)C(NCc1ccccc1)C(O)C(Cc1ccccc1)NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)NCc1ccccc1
InChIInChI=1S/C41H49N5O6/c1-28(2)35(39(49)43-26-32-20-12-6-13-21-32)46-40(50)36(42-25-31-18-10-5-11-19-31)37(47)34(24-30-16-8-4-9-17-30)45-38(48)29(3)44-41(51)52-27-33-22-14-7-15-23-33/h4-23,28-29,34-37,42,47H,24-27H2,1-3H3,(H,43,49)(H,44,51)(H,45,48)(H,46,50)/t29-,34?,35-,36?,37?/m0/s1
InChIKeyDCQDUHWLKDMVNO-HOSPVARJSA-N
MW707.87 g/mol
LogP4.01
Rot. Bonds18

About benzyl N-[(2S)-1-[[4-(benzylamino)-5-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-5-oxo-1-phenylpentan-2-yl]amino]-1-oxopropan-2-yl]carbamate

benzyl N-[(2S)-1-[[4-(benzylamino)-5-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-5-oxo-1-phenylpentan-2-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 20832593) has the molecular formula C41H49N5O6 and a molecular weight of 707.87 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[4-(benzylamino)-5-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-5-oxo-1-phenylpentan-2-yl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[4-(benzylamino)-5-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-5-oxo-1-phenylpentan-2-yl]amino]-1-oxopropan-2-yl]carbamate
PubChem CID20832593
Molecular FormulaC41H49N5O6
Molecular Weight707.87 g/mol
Exact Mass707.37
IUPAC Namebenzyl N-[(2S)-1-[[4-(benzylamino)-5-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-5-oxo-1-phenylpentan-2-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)C(NCc1ccccc1)C(O)C(Cc1ccccc1)NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)NCc1ccccc1
InChIInChI=1S/C41H49N5O6/c1-28(2)35(39(49)43-26-32-20-12-6-13-21-32)46-40(50)36(42-25-31-18-10-5-11-19-31)37(47)34(24-30-16-8-4-9-17-30)45-38(48)29(3)44-41(51)52-27-33-22-14-7-15-23-33/h4-23,28-29,34-37,42,47H,24-27H2,1-3H3,(H,43,49)(H,44,51)(H,45,48)(H,46,50)/t29-,34?,35-,36?,37?/m0/s1
InChIKeyDCQDUHWLKDMVNO-HOSPVARJSA-N
XLogP4.01
TPSA157.89 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.87
LogP ≤ 54.01
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Related Compounds

benzyl N-[(2S)-1-[[(2S)-4-(benzylamino)-5-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-5-oxo-1-phenylpentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate
CID 70056940
benzyl N-[1-[[4-(benzylamino)-5-[[(2R)-1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 21146241
benzyl N-[(2S)-1-[[(2S,3R,4R)-4-(benzylamino)-3-hydroxy-5-[[(2S)-1-(1H-indol-2-ylmethylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-1-phenylpentan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 59986374
benzyl N-[(2S)-1-[[(2S)-1-[[(2S,3R,5S)-3-hydroxy-5-[[(2S)-3-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoyl]amino]-4-oxo-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 5481252
methyl 2-[[2-[[(5S)-4-hydroxy-3-methyl-6-phenyl-5-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate
CID 57136925
methyl (2S)-2-[[2-[[4-hydroxy-2-methyl-6-phenyl-5-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate
CID 21146691
benzyl N-[(2S)-1-[[(2S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-1,5-diphenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 3011040
methyl (2S)-2-[[2-[[2-benzyl-4-hydroxy-6-phenyl-5-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate
CID 20842115
benzyl N-[(2S)-1-[[(2S,3S,5S)-3-hydroxy-1,6-diphenyl-5-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 11764867
benzyl N-[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]carbamate
CID 87040217
benzyl N-[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamate
CID 70701209
benzyl N-[(2S)-1-[[(2S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-5-[[(2S)-3-methyl-1-[(4-methyl-1H-benzimidazol-2-yl)amino]-1-oxobutan-2-yl]amino]-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 70055430

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[4-(benzylamino)-5-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-5-oxo-1-phenylpentan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[[4-(benzylamino)-5-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-5-oxo-1-phenylpentan-2-yl]amino]-1-oxopropan-2-yl]carbamate (CID 20832593) is benzyl N-[(2S)-1-[[4-(benzylamino)-5-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-5-oxo-1-phenylpentan-2-yl]amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[[4-(benzylamino)-5-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-5-oxo-1-phenylpentan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[4-(benzylamino)-5-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-5-oxo-1-phenylpentan-2-yl]amino]-1-oxopropan-2-yl]carbamate is CC(C)[C@H](NC(=O)C(NCc1ccccc1)C(O)C(Cc1ccccc1)NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)NCc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-1-[[4-(benzylamino)-5-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-5-oxo-1-phenylpentan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is DCQDUHWLKDMVNO-HOSPVARJSA-N. The full InChI is InChI=1S/C41H49N5O6/c1-28(2)35(39(49)43-26-32-20-12-6-13-21-32)46-40(50)36(42-25-31-18-10-5-11-19-31)37(47)34(24-30-16-8-4-9-17-30)45-38(48)29(3)44-41(51)52-27-33-22-14-7-15-23-33/h4-23,28-29,34-37,42,47H,24-27H2,1-3H3,(H,43,49)(H,44,51)(H,45,48)(H,46,50)/t29-,34?,35-,36?,37?/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[4-(benzylamino)-5-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-5-oxo-1-phenylpentan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
benzyl N-[(2S)-1-[[4-(benzylamino)-5-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-5-oxo-1-phenylpentan-2-yl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 707.87 g/mol, XLogP of 4.01, 18 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[[4-(benzylamino)-5-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-5-oxo-1-phenylpentan-2-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 20832593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).