(2S,4S,5S)-5-amino-4-hydroxy-7-methyl-N-[(2S,3S)-3-methyl-2-(2-phenylethylamino)pentanoyl]-2-propan-2-yloctanamide

C26H45N3O3 — CID 70370833

IUPAC(2S,4S,5S)-5-amino-4-hydroxy-7-methyl-N-[(2S,3S)-3-methyl-2-(2-phenylethylamino)pentanoyl]-2-propan-2-yloctanamide
SMILESCC[C@H](C)[C@H](NCCc1ccccc1)C(=O)NC(=O)[C@@H](C[C@H](O)[C@@H](N)CC(C)C)C(C)C
InChIInChI=1S/C26H45N3O3/c1-7-19(6)24(28-14-13-20-11-9-8-10-12-20)26(32)29-25(31)21(18(4)5)16-23(30)22(27)15-17(2)3/h8-12,17-19,21-24,28,30H,7,13-16,27H2,1-6H3,(H,29,31,32)/t19-,21-,22-,23-,24-/m0/s1
InChIKeyIGVGDBZNUBBPDN-DUSBTPNUSA-N
MW447.66 g/mol
LogP3.27
Rot. Bonds14

About (2S,4S,5S)-5-amino-4-hydroxy-7-methyl-N-[(2S,3S)-3-methyl-2-(2-phenylethylamino)pentanoyl]-2-propan-2-yloctanamide

(2S,4S,5S)-5-amino-4-hydroxy-7-methyl-N-[(2S,3S)-3-methyl-2-(2-phenylethylamino)pentanoyl]-2-propan-2-yloctanamide (PubChem CID 70370833) has the molecular formula C26H45N3O3 and a molecular weight of 447.66 g/mol. Its IUPAC name is (2S,4S,5S)-5-amino-4-hydroxy-7-methyl-N-[(2S,3S)-3-methyl-2-(2-phenylethylamino)pentanoyl]-2-propan-2-yloctanamide.

Molecular Properties

Compound Name(2S,4S,5S)-5-amino-4-hydroxy-7-methyl-N-[(2S,3S)-3-methyl-2-(2-phenylethylamino)pentanoyl]-2-propan-2-yloctanamide
PubChem CID70370833
Molecular FormulaC26H45N3O3
Molecular Weight447.66 g/mol
Exact Mass447.35
IUPAC Name(2S,4S,5S)-5-amino-4-hydroxy-7-methyl-N-[(2S,3S)-3-methyl-2-(2-phenylethylamino)pentanoyl]-2-propan-2-yloctanamide
SMILESCC[C@H](C)[C@H](NCCc1ccccc1)C(=O)NC(=O)[C@@H](C[C@H](O)[C@@H](N)CC(C)C)C(C)C
InChIInChI=1S/C26H45N3O3/c1-7-19(6)24(28-14-13-20-11-9-8-10-12-20)26(32)29-25(31)21(18(4)5)16-23(30)22(27)15-17(2)3/h8-12,17-19,21-24,28,30H,7,13-16,27H2,1-6H3,(H,29,31,32)/t19-,21-,22-,23-,24-/m0/s1
InChIKeyIGVGDBZNUBBPDN-DUSBTPNUSA-N
XLogP3.27
TPSA104.45 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.66
LogP ≤ 53.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S,4S,5S)-5-amino-4-hydroxy-7-methyl-N-[(2S,3S)-3-methyl-2-(2-phenylethylamino)pentanoyl]-2-propan-2-yloctanamide with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-[[(2S,3S)-3-methyl-2-(2-phenylethylamino)pentanoyl]carbamoyl]heptan-2-yl]carbamate
CID 70370900
(2S,4S,5S)-6-cyclohexyl-5-(3,3-dimethylbutanoylamino)-4-hydroxy-N-[(2S,3S)-3-methyl-2-(2-phenylethylamino)pentanoyl]-2-propan-2-ylhexanamide
CID 70370923
(2S)-2-amino-3-methyl-N-(2-phenylethyl)pentanamide;hydrochloride
CID 67640844
benzyl N-[(2S,3S)-3-methyl-2-(2-methylpropylamino)pentanoyl]carbamate
CID 70047039
(2S)-2-amino-N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxo-1-(2-phenylethylamino)pentan-2-yl]amino]-1-oxopentan-2-yl]hexanamide;hydrochloride
CID 67641552
(2S,3S)-3-methyl-N-(2-phenylethyl)pentan-2-amine
CID 28615648
(2S)-2-amino-3-methyl-N-(3-phenylpropyl)pentanamide
CID 22690930
(2S)-2-[2-(4-fluorophenyl)ethylamino]-3-methylpentanamide
CID 141217094
(2R,4S,5S)-5-amino-N-[2-(5-amino-1,2,4-oxadiazol-3-yl)ethyl]-4-hydroxy-6-phenyl-2-propan-2-ylhexanamide
CID 135678156
methyl (2S)-2-[[(2S)-2-[[(3S)-4-amino-3-hydroxy-6-methylheptanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoate;hydrochloride
CID 70495687
(2S)-2-[[(2S,3S)-2-[[(3S,4S)-4-amino-3-hydroxy-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 126689505
2-[[2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]propanoic acid
CID 162873764

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5S)-5-amino-4-hydroxy-7-methyl-N-[(2S,3S)-3-methyl-2-(2-phenylethylamino)pentanoyl]-2-propan-2-yloctanamide?
The IUPAC name of (2S,4S,5S)-5-amino-4-hydroxy-7-methyl-N-[(2S,3S)-3-methyl-2-(2-phenylethylamino)pentanoyl]-2-propan-2-yloctanamide (CID 70370833) is (2S,4S,5S)-5-amino-4-hydroxy-7-methyl-N-[(2S,3S)-3-methyl-2-(2-phenylethylamino)pentanoyl]-2-propan-2-yloctanamide.
What is the SMILES notation for (2S,4S,5S)-5-amino-4-hydroxy-7-methyl-N-[(2S,3S)-3-methyl-2-(2-phenylethylamino)pentanoyl]-2-propan-2-yloctanamide?
The canonical SMILES for (2S,4S,5S)-5-amino-4-hydroxy-7-methyl-N-[(2S,3S)-3-methyl-2-(2-phenylethylamino)pentanoyl]-2-propan-2-yloctanamide is CC[C@H](C)[C@H](NCCc1ccccc1)C(=O)NC(=O)[C@@H](C[C@H](O)[C@@H](N)CC(C)C)C(C)C.
What is the InChIKey of (2S,4S,5S)-5-amino-4-hydroxy-7-methyl-N-[(2S,3S)-3-methyl-2-(2-phenylethylamino)pentanoyl]-2-propan-2-yloctanamide?
The InChIKey is IGVGDBZNUBBPDN-DUSBTPNUSA-N. The full InChI is InChI=1S/C26H45N3O3/c1-7-19(6)24(28-14-13-20-11-9-8-10-12-20)26(32)29-25(31)21(18(4)5)16-23(30)22(27)15-17(2)3/h8-12,17-19,21-24,28,30H,7,13-16,27H2,1-6H3,(H,29,31,32)/t19-,21-,22-,23-,24-/m0/s1.
What are the key properties of (2S,4S,5S)-5-amino-4-hydroxy-7-methyl-N-[(2S,3S)-3-methyl-2-(2-phenylethylamino)pentanoyl]-2-propan-2-yloctanamide?
(2S,4S,5S)-5-amino-4-hydroxy-7-methyl-N-[(2S,3S)-3-methyl-2-(2-phenylethylamino)pentanoyl]-2-propan-2-yloctanamide has a molecular weight of 447.66 g/mol, XLogP of 3.27, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5S)-5-amino-4-hydroxy-7-methyl-N-[(2S,3S)-3-methyl-2-(2-phenylethylamino)pentanoyl]-2-propan-2-yloctanamide is sourced from PubChem (CID 70370833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).