(2S,4R)-N-tert-butyl-1-[(2R,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-(naphthalene-2-carbonylamino)butanoyl]amino]-4-phenylbutyl]-4-phenylsulfanylpiperidine-2-carboxamide

C42H52N4O4S — CID 503189

IUPAC(2S,4R)-N-tert-butyl-1-[(2R,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-(naphthalene-2-carbonylamino)butanoyl]amino]-4-phenylbutyl]-4-phenylsulfanylpiperidine-2-carboxamide
SMILESCC(C)[C@H](NC(=O)c1ccc2ccccc2c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CC[C@@H](Sc2ccccc2)C[C@H]1C(=O)NC(C)(C)C
InChIInChI=1S/C42H52N4O4S/c1-28(2)38(44-39(48)32-21-20-30-16-12-13-17-31(30)25-32)41(50)43-35(24-29-14-8-6-9-15-29)37(47)27-46-23-22-34(51-33-18-10-7-11-19-33)26-36(46)40(49)45-42(3,4)5/h6-21,25,28,34-38,47H,22-24,26-27H2,1-5H3,(H,43,50)(H,44,48)(H,45,49)/t34-,35+,36+,37-,38+/m1/s1
InChIKeyKKRODDLLWSZXFJ-LDVAZLSXSA-N
MW708.97 g/mol
LogP6.22
Rot. Bonds13

About (2S,4R)-N-tert-butyl-1-[(2R,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-(naphthalene-2-carbonylamino)butanoyl]amino]-4-phenylbutyl]-4-phenylsulfanylpiperidine-2-carboxamide

(2S,4R)-N-tert-butyl-1-[(2R,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-(naphthalene-2-carbonylamino)butanoyl]amino]-4-phenylbutyl]-4-phenylsulfanylpiperidine-2-carboxamide (PubChem CID 503189) has the molecular formula C42H52N4O4S and a molecular weight of 708.97 g/mol. Its IUPAC name is (2S,4R)-N-tert-butyl-1-[(2R,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-(naphthalene-2-carbonylamino)butanoyl]amino]-4-phenylbutyl]-4-phenylsulfanylpiperidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-tert-butyl-1-[(2R,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-(naphthalene-2-carbonylamino)butanoyl]amino]-4-phenylbutyl]-4-phenylsulfanylpiperidine-2-carboxamide
PubChem CID503189
Molecular FormulaC42H52N4O4S
Molecular Weight708.97 g/mol
Exact Mass708.37
IUPAC Name(2S,4R)-N-tert-butyl-1-[(2R,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-(naphthalene-2-carbonylamino)butanoyl]amino]-4-phenylbutyl]-4-phenylsulfanylpiperidine-2-carboxamide
SMILESCC(C)[C@H](NC(=O)c1ccc2ccccc2c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CC[C@@H](Sc2ccccc2)C[C@H]1C(=O)NC(C)(C)C
InChIInChI=1S/C42H52N4O4S/c1-28(2)38(44-39(48)32-21-20-30-16-12-13-17-31(30)25-32)41(50)43-35(24-29-14-8-6-9-15-29)37(47)27-46-23-22-34(51-33-18-10-7-11-19-33)26-36(46)40(49)45-42(3,4)5/h6-21,25,28,34-38,47H,22-24,26-27H2,1-5H3,(H,43,50)(H,44,48)(H,45,49)/t34-,35+,36+,37-,38+/m1/s1
InChIKeyKKRODDLLWSZXFJ-LDVAZLSXSA-N
XLogP6.22
TPSA110.77 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.97
LogP ≤ 56.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S,4R)-N-tert-butyl-1-[(2R,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-(naphthalene-2-carbonylamino)butanoyl]amino]-4-phenylbutyl]-4-phenylsulfanylpiperidine-2-carboxamide with MolForge

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Related Compounds

N-[(2S)-1-[[(2S,3R)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-phenylsulfanylpiperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide
CID 503185
N-[1-[[(2S,3R)-4-[(4R)-2-(tert-butylcarbamoyl)-4-phenylsulfanylpiperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]quinoline-2-carboxamide
CID 139633056
N-[(2S)-1-[[(2S,3R)-4-[(4R)-2-(tert-butylcarbamoyl)-4-(4-methylpyrimidin-2-yl)sulfanylpiperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide
CID 70091059
N-[(2S)-1-[[(2S,3R)-4-[(4R)-2-(tert-butylcarbamoyl)-4-(pyridin-2-ylmethylsulfanyl)piperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide
CID 70091468
N-[(2S)-1-[[4-[2-(tert-butylcarbamoyl)-4-(4-fluorophenoxy)piperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide
CID 70092011
N-[(2S)-1-[[(2S,3R)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-(pyridin-2-ylmethoxy)piperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide
CID 503206
(2S)-N-[4-[2-(tert-butylcarbamoyl)-4-(4,6-dimethylpyrimidin-2-yl)sulfanylpiperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide
CID 70091482
(2S)-1-[(2R,3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-N-tert-butylpiperidine-2-carboxamide
CID 10837115
(3S,4aS)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-[(6-methylpyridine-3-carbonyl)amino]-5-oxohexanoyl]amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
CID 142142452
N-[(2R)-1-[[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-3-methylsulfonyl-1-oxobutan-2-yl]quinoline-6-carboxamide
CID 59916670
N-tert-butyl-N-[2-[[(2S,3R)-4-[(4R)-2-(tert-butylcarbamoyl)-4-(pyridin-3-ylmethylsulfanyl)piperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-2-oxoethyl]quinoline-2-carboxamide
CID 70092160
(3S,4aS)-N-tert-butyl-2-[(2R,3S)-3-[[(2S)-2-(cyclopentanecarbonylamino)-3-methyl-5-oxohexanoyl]amino]-2-hydroxy-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
CID 142142538

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-tert-butyl-1-[(2R,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-(naphthalene-2-carbonylamino)butanoyl]amino]-4-phenylbutyl]-4-phenylsulfanylpiperidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-tert-butyl-1-[(2R,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-(naphthalene-2-carbonylamino)butanoyl]amino]-4-phenylbutyl]-4-phenylsulfanylpiperidine-2-carboxamide (CID 503189) is (2S,4R)-N-tert-butyl-1-[(2R,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-(naphthalene-2-carbonylamino)butanoyl]amino]-4-phenylbutyl]-4-phenylsulfanylpiperidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-tert-butyl-1-[(2R,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-(naphthalene-2-carbonylamino)butanoyl]amino]-4-phenylbutyl]-4-phenylsulfanylpiperidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-tert-butyl-1-[(2R,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-(naphthalene-2-carbonylamino)butanoyl]amino]-4-phenylbutyl]-4-phenylsulfanylpiperidine-2-carboxamide is CC(C)[C@H](NC(=O)c1ccc2ccccc2c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CC[C@@H](Sc2ccccc2)C[C@H]1C(=O)NC(C)(C)C.
What is the InChIKey of (2S,4R)-N-tert-butyl-1-[(2R,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-(naphthalene-2-carbonylamino)butanoyl]amino]-4-phenylbutyl]-4-phenylsulfanylpiperidine-2-carboxamide?
The InChIKey is KKRODDLLWSZXFJ-LDVAZLSXSA-N. The full InChI is InChI=1S/C42H52N4O4S/c1-28(2)38(44-39(48)32-21-20-30-16-12-13-17-31(30)25-32)41(50)43-35(24-29-14-8-6-9-15-29)37(47)27-46-23-22-34(51-33-18-10-7-11-19-33)26-36(46)40(49)45-42(3,4)5/h6-21,25,28,34-38,47H,22-24,26-27H2,1-5H3,(H,43,50)(H,44,48)(H,45,49)/t34-,35+,36+,37-,38+/m1/s1.
What are the key properties of (2S,4R)-N-tert-butyl-1-[(2R,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-(naphthalene-2-carbonylamino)butanoyl]amino]-4-phenylbutyl]-4-phenylsulfanylpiperidine-2-carboxamide?
(2S,4R)-N-tert-butyl-1-[(2R,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-(naphthalene-2-carbonylamino)butanoyl]amino]-4-phenylbutyl]-4-phenylsulfanylpiperidine-2-carboxamide has a molecular weight of 708.97 g/mol, XLogP of 6.22, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-tert-butyl-1-[(2R,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-(naphthalene-2-carbonylamino)butanoyl]amino]-4-phenylbutyl]-4-phenylsulfanylpiperidine-2-carboxamide is sourced from PubChem (CID 503189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).