[(1S,2R)-1-[[(2R,4S,5S)-2-benzyl-6-cyclohexyl-4-hydroxy-5-[[(3S)-oxolan-3-yl]oxycarbonylamino]hexanoyl]amino]-2,3-dihydro-1H-inden-2-yl] (2S)-2,5-diaminopentanoate

C38H54N4O7 — CID 54109783

IUPAC[(1S,2R)-1-[[(2R,4S,5S)-2-benzyl-6-cyclohexyl-4-hydroxy-5-[[(3S)-oxolan-3-yl]oxycarbonylamino]hexanoyl]amino]-2,3-dihydro-1H-inden-2-yl] (2S)-2,5-diaminopentanoate
SMILESNCCC[C@H](N)C(=O)O[C@@H]1Cc2ccccc2[C@@H]1NC(=O)[C@H](Cc1ccccc1)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)O[C@H]1CCOC1
InChIInChI=1S/C38H54N4O7/c39-18-9-16-31(40)37(45)49-34-23-27-14-7-8-15-30(27)35(34)42-36(44)28(20-25-10-3-1-4-11-25)22-33(43)32(21-26-12-5-2-6-13-26)41-38(46)48-29-17-19-47-24-29/h1,3-4,7-8,10-11,14-15,26,28-29,31-35,43H,2,5-6,9,12-13,16-24,39-40H2,(H,41,46)(H,42,44)/t28-,29+,31+,32+,33+,34-,35+/m1/s1
InChIKeyNGGWISIECVAUKK-ZUVZQTODSA-N
MW678.87 g/mol
LogP3.84
Rot. Bonds16

About [(1S,2R)-1-[[(2R,4S,5S)-2-benzyl-6-cyclohexyl-4-hydroxy-5-[[(3S)-oxolan-3-yl]oxycarbonylamino]hexanoyl]amino]-2,3-dihydro-1H-inden-2-yl] (2S)-2,5-diaminopentanoate

[(1S,2R)-1-[[(2R,4S,5S)-2-benzyl-6-cyclohexyl-4-hydroxy-5-[[(3S)-oxolan-3-yl]oxycarbonylamino]hexanoyl]amino]-2,3-dihydro-1H-inden-2-yl] (2S)-2,5-diaminopentanoate (PubChem CID 54109783) has the molecular formula C38H54N4O7 and a molecular weight of 678.87 g/mol. Its IUPAC name is [(1S,2R)-1-[[(2R,4S,5S)-2-benzyl-6-cyclohexyl-4-hydroxy-5-[[(3S)-oxolan-3-yl]oxycarbonylamino]hexanoyl]amino]-2,3-dihydro-1H-inden-2-yl] (2S)-2,5-diaminopentanoate.

Molecular Properties

Compound Name[(1S,2R)-1-[[(2R,4S,5S)-2-benzyl-6-cyclohexyl-4-hydroxy-5-[[(3S)-oxolan-3-yl]oxycarbonylamino]hexanoyl]amino]-2,3-dihydro-1H-inden-2-yl] (2S)-2,5-diaminopentanoate
PubChem CID54109783
Molecular FormulaC38H54N4O7
Molecular Weight678.87 g/mol
Exact Mass678.40
IUPAC Name[(1S,2R)-1-[[(2R,4S,5S)-2-benzyl-6-cyclohexyl-4-hydroxy-5-[[(3S)-oxolan-3-yl]oxycarbonylamino]hexanoyl]amino]-2,3-dihydro-1H-inden-2-yl] (2S)-2,5-diaminopentanoate
SMILESNCCC[C@H](N)C(=O)O[C@@H]1Cc2ccccc2[C@@H]1NC(=O)[C@H](Cc1ccccc1)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)O[C@H]1CCOC1
InChIInChI=1S/C38H54N4O7/c39-18-9-16-31(40)37(45)49-34-23-27-14-7-8-15-30(27)35(34)42-36(44)28(20-25-10-3-1-4-11-25)22-33(43)32(21-26-12-5-2-6-13-26)41-38(46)48-29-17-19-47-24-29/h1,3-4,7-8,10-11,14-15,26,28-29,31-35,43H,2,5-6,9,12-13,16-24,39-40H2,(H,41,46)(H,42,44)/t28-,29+,31+,32+,33+,34-,35+/m1/s1
InChIKeyNGGWISIECVAUKK-ZUVZQTODSA-N
XLogP3.84
TPSA175.23 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500678.87
LogP ≤ 53.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze [(1S,2R)-1-[[(2R,4S,5S)-2-benzyl-6-cyclohexyl-4-hydroxy-5-[[(3S)-oxolan-3-yl]oxycarbonylamino]hexanoyl]amino]-2,3-dihydro-1H-inden-2-yl] (2S)-2,5-diaminopentanoate with MolForge

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Launch Full Analysis

Related Compounds

oxolan-3-yl N-[6-[(3-amino-2-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]-5-benzyl-1-cyclohexyl-3-hydroxy-6-oxohexan-2-yl]carbamate
CID 70048183
[(3S)-oxolan-3-yl] N-[(4S,5S,7R)-7-benzyl-5-hydroxy-8-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2-methyl-8-oxooctan-4-yl]carbamate
CID 139615734
[(1S)-1-[[(2R,4S,5S)-6-cyclohexyl-4-hydroxy-5-[[(3S)-oxolan-3-yl]oxycarbonylamino]-2-propan-2-ylhexanoyl]amino]-2,3-dihydroinden-1-yl] (2R)-2,5-diaminopentanoate
CID 70048485
[(3S)-oxan-3-yl] N-[(E,2S,3S,5R)-1-cyclohexyl-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-8-[4-(2-morpholin-4-ylethoxy)phenyl]oct-7-en-2-yl]carbamate
CID 70056880
oxan-4-yl N-[3-hydroxy-6-[[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-6-oxo-1-phenylhexan-2-yl]carbamate
CID 70058936
oxolan-3-yl N-[4-(cyclopentyloxyamino)-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 22997110
tert-butyl N-[(2S,3S,5R)-1-cyclohexyl-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-6-oxo-5-[[4-(2-phosphonooxyethoxy)phenyl]methyl]hexan-2-yl]carbamate
CID 70059609
tert-butyl N-[(2S,3S,5R)-5-benzyl-1-cyclohexyl-3-hydroxy-6-(methylamino)-6-oxohexan-2-yl]carbamate
CID 15708261
pentyl N-[3-hydroxy-6-[[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-6-oxo-1-phenylhexan-2-yl]carbamate
CID 70058368
(2R,4S,5S)-5-amino-4-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-6-phenylhexanamide
CID 70058052
tert-butyl N-[(2S,3S,5R)-3-hydroxy-6-[[(2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-[[4-[2-(4-oxidomorpholin-4-ium-4-yl)ethoxy]phenyl]methyl]-6-oxo-1-phenylhexan-2-yl]carbamate
CID 5479389
2-[2-(2-methoxyethoxy)ethoxy]ethyl N-[3-hydroxy-6-[[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-6-oxo-1-phenylhexan-2-yl]carbamate
CID 70059248

Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-1-[[(2R,4S,5S)-2-benzyl-6-cyclohexyl-4-hydroxy-5-[[(3S)-oxolan-3-yl]oxycarbonylamino]hexanoyl]amino]-2,3-dihydro-1H-inden-2-yl] (2S)-2,5-diaminopentanoate?
The IUPAC name of [(1S,2R)-1-[[(2R,4S,5S)-2-benzyl-6-cyclohexyl-4-hydroxy-5-[[(3S)-oxolan-3-yl]oxycarbonylamino]hexanoyl]amino]-2,3-dihydro-1H-inden-2-yl] (2S)-2,5-diaminopentanoate (CID 54109783) is [(1S,2R)-1-[[(2R,4S,5S)-2-benzyl-6-cyclohexyl-4-hydroxy-5-[[(3S)-oxolan-3-yl]oxycarbonylamino]hexanoyl]amino]-2,3-dihydro-1H-inden-2-yl] (2S)-2,5-diaminopentanoate.
What is the SMILES notation for [(1S,2R)-1-[[(2R,4S,5S)-2-benzyl-6-cyclohexyl-4-hydroxy-5-[[(3S)-oxolan-3-yl]oxycarbonylamino]hexanoyl]amino]-2,3-dihydro-1H-inden-2-yl] (2S)-2,5-diaminopentanoate?
The canonical SMILES for [(1S,2R)-1-[[(2R,4S,5S)-2-benzyl-6-cyclohexyl-4-hydroxy-5-[[(3S)-oxolan-3-yl]oxycarbonylamino]hexanoyl]amino]-2,3-dihydro-1H-inden-2-yl] (2S)-2,5-diaminopentanoate is NCCC[C@H](N)C(=O)O[C@@H]1Cc2ccccc2[C@@H]1NC(=O)[C@H](Cc1ccccc1)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)O[C@H]1CCOC1.
What is the InChIKey of [(1S,2R)-1-[[(2R,4S,5S)-2-benzyl-6-cyclohexyl-4-hydroxy-5-[[(3S)-oxolan-3-yl]oxycarbonylamino]hexanoyl]amino]-2,3-dihydro-1H-inden-2-yl] (2S)-2,5-diaminopentanoate?
The InChIKey is NGGWISIECVAUKK-ZUVZQTODSA-N. The full InChI is InChI=1S/C38H54N4O7/c39-18-9-16-31(40)37(45)49-34-23-27-14-7-8-15-30(27)35(34)42-36(44)28(20-25-10-3-1-4-11-25)22-33(43)32(21-26-12-5-2-6-13-26)41-38(46)48-29-17-19-47-24-29/h1,3-4,7-8,10-11,14-15,26,28-29,31-35,43H,2,5-6,9,12-13,16-24,39-40H2,(H,41,46)(H,42,44)/t28-,29+,31+,32+,33+,34-,35+/m1/s1.
What are the key properties of [(1S,2R)-1-[[(2R,4S,5S)-2-benzyl-6-cyclohexyl-4-hydroxy-5-[[(3S)-oxolan-3-yl]oxycarbonylamino]hexanoyl]amino]-2,3-dihydro-1H-inden-2-yl] (2S)-2,5-diaminopentanoate?
[(1S,2R)-1-[[(2R,4S,5S)-2-benzyl-6-cyclohexyl-4-hydroxy-5-[[(3S)-oxolan-3-yl]oxycarbonylamino]hexanoyl]amino]-2,3-dihydro-1H-inden-2-yl] (2S)-2,5-diaminopentanoate has a molecular weight of 678.87 g/mol, XLogP of 3.84, 16 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-1-[[(2R,4S,5S)-2-benzyl-6-cyclohexyl-4-hydroxy-5-[[(3S)-oxolan-3-yl]oxycarbonylamino]hexanoyl]amino]-2,3-dihydro-1H-inden-2-yl] (2S)-2,5-diaminopentanoate is sourced from PubChem (CID 54109783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).