(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

C26H45ClN4O3 — CID 67641552

IUPAC(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
SMILESCCCC[C@H](N)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NCCc1ccccc1)C(C)CC.Cl
InChIInChI=1S/C26H44N4O3.ClH/c1-6-8-14-21(27)24(31)30-23(19(5)7-2)26(33)29-22(17-18(3)4)25(32)28-16-15-20-12-10-9-11-13-20;/h9-13,18-19,21-23H,6-8,14-17,27H2,1-5H3,(H,28,32)(H,29,33)(H,30,31);1H/t19?,21-,22-,23-;/m0./s1
InChIKeyAVOPUDAKBAWEOT-ICUDOTBUSA-N
MW497.12 g/mol
LogP3.35
Rot. Bonds15

About (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

(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 (PubChem CID 67641552) has the molecular formula C26H45ClN4O3 and a molecular weight of 497.12 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID67641552
Molecular FormulaC26H45ClN4O3
Molecular Weight497.12 g/mol
Exact Mass496.32
IUPAC Name(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
SMILESCCCC[C@H](N)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NCCc1ccccc1)C(C)CC.Cl
InChIInChI=1S/C26H44N4O3.ClH/c1-6-8-14-21(27)24(31)30-23(19(5)7-2)26(33)29-22(17-18(3)4)25(32)28-16-15-20-12-10-9-11-13-20;/h9-13,18-19,21-23H,6-8,14-17,27H2,1-5H3,(H,28,32)(H,29,33)(H,30,31);1H/t19?,21-,22-,23-;/m0./s1
InChIKeyAVOPUDAKBAWEOT-ICUDOTBUSA-N
XLogP3.35
TPSA113.32 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.12
LogP ≤ 53.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 18306459
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18307640
benzyl N-[(2S,3S)-1-[[(2S)-1-[[6-hydroxy-7-[[(2S)-4-methyl-2-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]undecan-5-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 10795874
2-[[2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 3472790
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 18480570
benzyl (2S)-4-methyl-2-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 92643304
benzyl (4S)-5-amino-4-[[(2S,3S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoate
CID 51427193
2-(hexanoylamino)-4-methyl-N-(2-phenylethyl)pentanamide
CID 70967784
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoic acid
CID 18306078
2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoic acid
CID 18306455
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 18306127
(2S)-2-amino-N-[(2S)-1-[[(2R,3S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide
CID 73349115

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCC[C@H](N)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NCCc1ccccc1)C(C)CC.Cl.
What is the InChIKey of (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?
The InChIKey is AVOPUDAKBAWEOT-ICUDOTBUSA-N. The full InChI is InChI=1S/C26H44N4O3.ClH/c1-6-8-14-21(27)24(31)30-23(19(5)7-2)26(33)29-22(17-18(3)4)25(32)28-16-15-20-12-10-9-11-13-20;/h9-13,18-19,21-23H,6-8,14-17,27H2,1-5H3,(H,28,32)(H,29,33)(H,30,31);1H/t19?,21-,22-,23-;/m0./s1.
What are the key properties of (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?
(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 has a molecular weight of 497.12 g/mol, XLogP of 3.35, 15 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 67641552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).