benzyl N-[(2S)-1-[[(2S,3R,4R,7S)-4-[(4-chlorophenyl)methylamino]-3-hydroxy-7-(1H-indol-2-ylmethylcarbamoyl)-8-methyl-5-oxo-1-phenylnonan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C47H56ClN5O6 — CID 59986381

IUPACbenzyl N-[(2S)-1-[[(2S,3R,4R,7S)-4-[(4-chlorophenyl)methylamino]-3-hydroxy-7-(1H-indol-2-ylmethylcarbamoyl)-8-methyl-5-oxo-1-phenylnonan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](CC(=O)[C@H](NCc1ccc(Cl)cc1)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)(C)C)C(=O)NCc1cc2ccccc2[nH]1
InChIInChI=1S/C47H56ClN5O6/c1-30(2)37(44(56)50-28-36-25-34-18-12-13-19-38(34)51-36)26-40(54)41(49-27-32-20-22-35(48)23-21-32)42(55)39(24-31-14-8-6-9-15-31)52-45(57)43(47(3,4)5)53-46(58)59-29-33-16-10-7-11-17-33/h6-23,25,30,37,39,41-43,49,51,55H,24,26-29H2,1-5H3,(H,50,56)(H,52,57)(H,53,58)/t37-,39-,41-,42+,43+/m0/s1
InChIKeyWDSJNBQCMVXREN-VGKKLAQPSA-N
MW822.45 g/mol
LogP7.26
Rot. Bonds19

About benzyl N-[(2S)-1-[[(2S,3R,4R,7S)-4-[(4-chlorophenyl)methylamino]-3-hydroxy-7-(1H-indol-2-ylmethylcarbamoyl)-8-methyl-5-oxo-1-phenylnonan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

benzyl N-[(2S)-1-[[(2S,3R,4R,7S)-4-[(4-chlorophenyl)methylamino]-3-hydroxy-7-(1H-indol-2-ylmethylcarbamoyl)-8-methyl-5-oxo-1-phenylnonan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 59986381) has the molecular formula C47H56ClN5O6 and a molecular weight of 822.45 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2S,3R,4R,7S)-4-[(4-chlorophenyl)methylamino]-3-hydroxy-7-(1H-indol-2-ylmethylcarbamoyl)-8-methyl-5-oxo-1-phenylnonan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[(2S,3R,4R,7S)-4-[(4-chlorophenyl)methylamino]-3-hydroxy-7-(1H-indol-2-ylmethylcarbamoyl)-8-methyl-5-oxo-1-phenylnonan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
PubChem CID59986381
Molecular FormulaC47H56ClN5O6
Molecular Weight822.45 g/mol
Exact Mass821.39
IUPAC Namebenzyl N-[(2S)-1-[[(2S,3R,4R,7S)-4-[(4-chlorophenyl)methylamino]-3-hydroxy-7-(1H-indol-2-ylmethylcarbamoyl)-8-methyl-5-oxo-1-phenylnonan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](CC(=O)[C@H](NCc1ccc(Cl)cc1)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)(C)C)C(=O)NCc1cc2ccccc2[nH]1
InChIInChI=1S/C47H56ClN5O6/c1-30(2)37(44(56)50-28-36-25-34-18-12-13-19-38(34)51-36)26-40(54)41(49-27-32-20-22-35(48)23-21-32)42(55)39(24-31-14-8-6-9-15-31)52-45(57)43(47(3,4)5)53-46(58)59-29-33-16-10-7-11-17-33/h6-23,25,30,37,39,41-43,49,51,55H,24,26-29H2,1-5H3,(H,50,56)(H,52,57)(H,53,58)/t37-,39-,41-,42+,43+/m0/s1
InChIKeyWDSJNBQCMVXREN-VGKKLAQPSA-N
XLogP7.26
TPSA161.65 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500822.45
LogP ≤ 57.26
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze benzyl N-[(2S)-1-[[(2S,3R,4R,7S)-4-[(4-chlorophenyl)methylamino]-3-hydroxy-7-(1H-indol-2-ylmethylcarbamoyl)-8-methyl-5-oxo-1-phenylnonan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

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-[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-[[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
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-[(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
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
(1S)-1-amino-2-hydroxy-2,3-dihydroindene-1-carboxamide;(2R,3S,4S)-4-[[(2S)-3,3-dimethyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-hydroxy-2-[(4-methoxyphenyl)methylamino]-5-phenylpentanoic acid
CID 70059662
benzyl N-[(2S)-1-[1-(4-chlorophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 55929771
(2S)-2-amino-N-(1H-indol-2-ylmethyl)-3,3-dimethylbutanamide
CID 90653128
(2S,5S,7S,8S)-5-benzyl-7-hydroxy-4-oxo-9-phenyl-8-(phenylmethoxycarbonylamino)-2-propan-2-ylnonanoic acid
CID 70063372
(2R,3R,4S)-5-(4-chlorophenyl)-3-hydroxy-4-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 101258215
benzyl N-[(2S)-4-amino-1-[[4-[[(2S)-4-amino-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-hydroxy-1,5-diphenylpentan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 3011025

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(2S,3R,4R,7S)-4-[(4-chlorophenyl)methylamino]-3-hydroxy-7-(1H-indol-2-ylmethylcarbamoyl)-8-methyl-5-oxo-1-phenylnonan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[[(2S,3R,4R,7S)-4-[(4-chlorophenyl)methylamino]-3-hydroxy-7-(1H-indol-2-ylmethylcarbamoyl)-8-methyl-5-oxo-1-phenylnonan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 59986381) is benzyl N-[(2S)-1-[[(2S,3R,4R,7S)-4-[(4-chlorophenyl)methylamino]-3-hydroxy-7-(1H-indol-2-ylmethylcarbamoyl)-8-methyl-5-oxo-1-phenylnonan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[[(2S,3R,4R,7S)-4-[(4-chlorophenyl)methylamino]-3-hydroxy-7-(1H-indol-2-ylmethylcarbamoyl)-8-methyl-5-oxo-1-phenylnonan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[(2S,3R,4R,7S)-4-[(4-chlorophenyl)methylamino]-3-hydroxy-7-(1H-indol-2-ylmethylcarbamoyl)-8-methyl-5-oxo-1-phenylnonan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is CC(C)[C@H](CC(=O)[C@H](NCc1ccc(Cl)cc1)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)(C)C)C(=O)NCc1cc2ccccc2[nH]1.
What is the InChIKey of benzyl N-[(2S)-1-[[(2S,3R,4R,7S)-4-[(4-chlorophenyl)methylamino]-3-hydroxy-7-(1H-indol-2-ylmethylcarbamoyl)-8-methyl-5-oxo-1-phenylnonan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The InChIKey is WDSJNBQCMVXREN-VGKKLAQPSA-N. The full InChI is InChI=1S/C47H56ClN5O6/c1-30(2)37(44(56)50-28-36-25-34-18-12-13-19-38(34)51-36)26-40(54)41(49-27-32-20-22-35(48)23-21-32)42(55)39(24-31-14-8-6-9-15-31)52-45(57)43(47(3,4)5)53-46(58)59-29-33-16-10-7-11-17-33/h6-23,25,30,37,39,41-43,49,51,55H,24,26-29H2,1-5H3,(H,50,56)(H,52,57)(H,53,58)/t37-,39-,41-,42+,43+/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[(2S,3R,4R,7S)-4-[(4-chlorophenyl)methylamino]-3-hydroxy-7-(1H-indol-2-ylmethylcarbamoyl)-8-methyl-5-oxo-1-phenylnonan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
benzyl N-[(2S)-1-[[(2S,3R,4R,7S)-4-[(4-chlorophenyl)methylamino]-3-hydroxy-7-(1H-indol-2-ylmethylcarbamoyl)-8-methyl-5-oxo-1-phenylnonan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 822.45 g/mol, XLogP of 7.26, 19 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[[(2S,3R,4R,7S)-4-[(4-chlorophenyl)methylamino]-3-hydroxy-7-(1H-indol-2-ylmethylcarbamoyl)-8-methyl-5-oxo-1-phenylnonan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 59986381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).