(2S)-1-[(2R,3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-N-tert-butylpiperidine-2-carboxamide

C25H42N4O3 — CID 10837115

IUPAC(2S)-1-[(2R,3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-N-tert-butylpiperidine-2-carboxamide
SMILESCC(C)[C@H](N)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CCCC[C@H]1C(=O)NC(C)(C)C
InChIInChI=1S/C25H42N4O3/c1-17(2)22(26)24(32)27-19(15-18-11-7-6-8-12-18)21(30)16-29-14-10-9-13-20(29)23(31)28-25(3,4)5/h6-8,11-12,17,19-22,30H,9-10,13-16,26H2,1-5H3,(H,27,32)(H,28,31)/t19-,20-,21+,22-/m0/s1
InChIKeyMAYAVUKCDUXUJI-KJJMTIBFSA-N
MW446.64 g/mol
LogP1.83
Rot. Bonds9

About (2S)-1-[(2R,3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-N-tert-butylpiperidine-2-carboxamide

(2S)-1-[(2R,3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-N-tert-butylpiperidine-2-carboxamide (PubChem CID 10837115) has the molecular formula C25H42N4O3 and a molecular weight of 446.64 g/mol. Its IUPAC name is (2S)-1-[(2R,3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-N-tert-butylpiperidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2R,3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-N-tert-butylpiperidine-2-carboxamide
PubChem CID10837115
Molecular FormulaC25H42N4O3
Molecular Weight446.64 g/mol
Exact Mass446.33
IUPAC Name(2S)-1-[(2R,3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-N-tert-butylpiperidine-2-carboxamide
SMILESCC(C)[C@H](N)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CCCC[C@H]1C(=O)NC(C)(C)C
InChIInChI=1S/C25H42N4O3/c1-17(2)22(26)24(32)27-19(15-18-11-7-6-8-12-18)21(30)16-29-14-10-9-13-20(29)23(31)28-25(3,4)5/h6-8,11-12,17,19-22,30H,9-10,13-16,26H2,1-5H3,(H,27,32)(H,28,31)/t19-,20-,21+,22-/m0/s1
InChIKeyMAYAVUKCDUXUJI-KJJMTIBFSA-N
XLogP1.83
TPSA107.69 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.64
LogP ≤ 51.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-tert-butylpyrrolidine-2-carboxamide;molecular nitrogen
CID 131719114
(2S)-N-[(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]-2-aminobutanediamide
CID 10098023
N-tert-butyl-2-[2-hydroxy-3-[(2-hydroxy-3-methyl-3-methylsulfonylbutanoyl)amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
CID 22890700
benzyl N-[(2S,3R)-4-[(2S,4R)-4-benzyl-2-(tert-butylcarbamoyl)piperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 503168
(3S)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[[(2R)-2-hydroxy-3-methyl-3-methylsulfonylbutanoyl]amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
CID 59916483
(3S,4aS,8aS)-2-[(2R,3S)-3-[[(2S)-2-[(2-aminoacetyl)-methylsulfonylamino]-3-methylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
CID 70151557
benzyl N-[(2S,3R)-4-[(3R,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 15487220
(2S)-N-[(2S,3R)-4-[(2S,3aS,6aS)-2-(tert-butylcarbamoyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-aminobutanediamide
CID 70043572
(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-3-[[(2R)-2-(cyclopropanecarbonylamino)-3-methyl-3-methylsulfonylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
CID 10283023
(3S)-N-tert-butyl-2-[(2R,3S)-3-[[(2R)-2-(cyclopentanecarbonylamino)-3-methyl-3-methylsulfonylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
CID 59916675
(4aS,8aS)-N-tert-butyl-2-[2-hydroxy-3-[[(2R)-2-[[(2R)-2-hydroxypropanoyl]amino]-3-methyl-3-methylsulfonylbutanoyl]amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
CID 70151090
(4aS,8aS)-N-tert-butyl-2-[2-hydroxy-3-[[(2R)-3-methyl-2-(2-methylpropanoylamino)-3-methylsulfonylbutanoyl]amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
CID 70151026

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R,3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-N-tert-butylpiperidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2R,3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-N-tert-butylpiperidine-2-carboxamide (CID 10837115) is (2S)-1-[(2R,3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-N-tert-butylpiperidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2R,3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-N-tert-butylpiperidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2R,3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-N-tert-butylpiperidine-2-carboxamide is CC(C)[C@H](N)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CCCC[C@H]1C(=O)NC(C)(C)C.
What is the InChIKey of (2S)-1-[(2R,3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-N-tert-butylpiperidine-2-carboxamide?
The InChIKey is MAYAVUKCDUXUJI-KJJMTIBFSA-N. The full InChI is InChI=1S/C25H42N4O3/c1-17(2)22(26)24(32)27-19(15-18-11-7-6-8-12-18)21(30)16-29-14-10-9-13-20(29)23(31)28-25(3,4)5/h6-8,11-12,17,19-22,30H,9-10,13-16,26H2,1-5H3,(H,27,32)(H,28,31)/t19-,20-,21+,22-/m0/s1.
What are the key properties of (2S)-1-[(2R,3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-N-tert-butylpiperidine-2-carboxamide?
(2S)-1-[(2R,3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-N-tert-butylpiperidine-2-carboxamide has a molecular weight of 446.64 g/mol, XLogP of 1.83, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R,3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-N-tert-butylpiperidine-2-carboxamide is sourced from PubChem (CID 10837115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).