(2S)-N-[(2S)-3-(2-amino-1,3-thiazol-4-yl)-1-[[(2S,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxopropan-2-yl]-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanamide;hydrochloride

C33H53ClN6O7S2 — CID 45264234

IUPAC(2S)-N-[(2S)-3-(2-amino-1,3-thiazol-4-yl)-1-[[(2S,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxopropan-2-yl]-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanamide;hydrochloride
SMILESCC(C)C[C@H](O)C(O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1csc(N)n1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1.Cl
InChIInChI=1S/C33H52N6O7S2.ClH/c1-22(2)17-29(40)30(41)26(18-23-9-5-3-6-10-23)36-31(42)27(20-25-21-47-33(34)35-25)37-32(43)28(19-24-11-7-4-8-12-24)38-48(44,45)39-13-15-46-16-14-39;/h4,7-8,11-12,21-23,26-30,38,40-41H,3,5-6,9-10,13-20H2,1-2H3,(H2,34,35)(H,36,42)(H,37,43);1H/t26-,27-,28-,29-,30?;/m0./s1
InChIKeyRSTHTKKJQFGUHC-JVAYVQGTSA-N
MW745.41 g/mol
LogP2.18
Rot. Bonds17

About (2S)-N-[(2S)-3-(2-amino-1,3-thiazol-4-yl)-1-[[(2S,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxopropan-2-yl]-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanamide;hydrochloride

(2S)-N-[(2S)-3-(2-amino-1,3-thiazol-4-yl)-1-[[(2S,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxopropan-2-yl]-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanamide;hydrochloride (PubChem CID 45264234) has the molecular formula C33H53ClN6O7S2 and a molecular weight of 745.41 g/mol. Its IUPAC name is (2S)-N-[(2S)-3-(2-amino-1,3-thiazol-4-yl)-1-[[(2S,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxopropan-2-yl]-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-N-[(2S)-3-(2-amino-1,3-thiazol-4-yl)-1-[[(2S,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxopropan-2-yl]-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanamide;hydrochloride
PubChem CID45264234
Molecular FormulaC33H53ClN6O7S2
Molecular Weight745.41 g/mol
Exact Mass744.31
IUPAC Name(2S)-N-[(2S)-3-(2-amino-1,3-thiazol-4-yl)-1-[[(2S,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxopropan-2-yl]-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanamide;hydrochloride
SMILESCC(C)C[C@H](O)C(O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1csc(N)n1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1.Cl
InChIInChI=1S/C33H52N6O7S2.ClH/c1-22(2)17-29(40)30(41)26(18-23-9-5-3-6-10-23)36-31(42)27(20-25-21-47-33(34)35-25)37-32(43)28(19-24-11-7-4-8-12-24)38-48(44,45)39-13-15-46-16-14-39;/h4,7-8,11-12,21-23,26-30,38,40-41H,3,5-6,9-10,13-20H2,1-2H3,(H2,34,35)(H,36,42)(H,37,43);1H/t26-,27-,28-,29-,30?;/m0./s1
InChIKeyRSTHTKKJQFGUHC-JVAYVQGTSA-N
XLogP2.18
TPSA196.21 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.41
LogP ≤ 52.18
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze (2S)-N-[(2S)-3-(2-amino-1,3-thiazol-4-yl)-1-[[(2S,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxopropan-2-yl]-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanamide;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

methyl (2S)-3-(2-amino-1,3-thiazol-4-yl)-2-[[(2S)-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanoyl]amino]propanoate
CID 11016534
(2S)-N-[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-[4-(3-methylbutyl)cyclohexyl]heptan-2-yl]-2-[[(2S)-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanoyl]amino]pent-4-enamide
CID 11765347
2-benzyl-N-[1-[(1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl)amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-3-(4-methylpiperazin-1-yl)sulfonylpropanamide;hydrochloride
CID 22313115
(2S)-N-[(6S,7R,8S)-7,8-dihydroxy-10-methyl-1-phenylundecan-6-yl]-2-[[(2S)-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanoyl]amino]pent-4-enamide
CID 10484751
(3S,4S)-5-cyclohexyl-3-hydroxy-4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanoyl]amino]propanoyl]amino]-N-(2-morpholin-4-ylethyl)pentanamide
CID 14861486
N-[(2S)-1-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]cyclohexanecarboxamide
CID 14212950
(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-3-imidazol-1-yl-1-oxopropan-2-yl]-4-morpholin-4-yl-4-oxobutanamide
CID 10461792
(2S)-2-[[(2S)-2-benzyl-3-[methyl(2-morpholin-4-ylethyl)sulfamoyl]propanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]pent-4-ynamide
CID 15279659
(2S)-2-benzyl-N-[(2R)-1-[[(2S,3R,4S)-1-cyclohexyl-4-cyclopropyl-3,4-dihydroxybutan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-3-(2-methyl-1-morpholin-4-yl-1-oxopropan-2-yl)sulfonylpropanamide
CID 67817411
(2S)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-4-cyclopropyl-3,4-dihydroxybutan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-3-(2-methyl-1-morpholin-4-yl-1-oxopropan-2-yl)sulfonylpropanamide
CID 67815725
2-benzyl-N-[(2R)-1-[[(2R,3S,4R)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-3-[2-(dimethylamino)ethylsulfonyl]propanamide
CID 90848894
3-amino-N-[(2S)-1-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-methylbutanamide
CID 10462166

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-3-(2-amino-1,3-thiazol-4-yl)-1-[[(2S,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxopropan-2-yl]-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanamide;hydrochloride?
The IUPAC name of (2S)-N-[(2S)-3-(2-amino-1,3-thiazol-4-yl)-1-[[(2S,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxopropan-2-yl]-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanamide;hydrochloride (CID 45264234) is (2S)-N-[(2S)-3-(2-amino-1,3-thiazol-4-yl)-1-[[(2S,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxopropan-2-yl]-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanamide;hydrochloride.
What is the SMILES notation for (2S)-N-[(2S)-3-(2-amino-1,3-thiazol-4-yl)-1-[[(2S,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxopropan-2-yl]-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanamide;hydrochloride?
The canonical SMILES for (2S)-N-[(2S)-3-(2-amino-1,3-thiazol-4-yl)-1-[[(2S,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxopropan-2-yl]-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanamide;hydrochloride is CC(C)C[C@H](O)C(O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1csc(N)n1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1.Cl.
What is the InChIKey of (2S)-N-[(2S)-3-(2-amino-1,3-thiazol-4-yl)-1-[[(2S,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxopropan-2-yl]-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanamide;hydrochloride?
The InChIKey is RSTHTKKJQFGUHC-JVAYVQGTSA-N. The full InChI is InChI=1S/C33H52N6O7S2.ClH/c1-22(2)17-29(40)30(41)26(18-23-9-5-3-6-10-23)36-31(42)27(20-25-21-47-33(34)35-25)37-32(43)28(19-24-11-7-4-8-12-24)38-48(44,45)39-13-15-46-16-14-39;/h4,7-8,11-12,21-23,26-30,38,40-41H,3,5-6,9-10,13-20H2,1-2H3,(H2,34,35)(H,36,42)(H,37,43);1H/t26-,27-,28-,29-,30?;/m0./s1.
What are the key properties of (2S)-N-[(2S)-3-(2-amino-1,3-thiazol-4-yl)-1-[[(2S,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxopropan-2-yl]-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanamide;hydrochloride?
(2S)-N-[(2S)-3-(2-amino-1,3-thiazol-4-yl)-1-[[(2S,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxopropan-2-yl]-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanamide;hydrochloride has a molecular weight of 745.41 g/mol, XLogP of 2.18, 17 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-3-(2-amino-1,3-thiazol-4-yl)-1-[[(2S,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxopropan-2-yl]-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanamide;hydrochloride is sourced from PubChem (CID 45264234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).