2-[(1R,3R)-1-ethoxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[6-(methylamino)hexanoylamino]pentanoyl]amino]pent-4-enyl]-N-[(4R)-4-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methylsulfonylcarbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-1,3-thiazole-4-carboxamide

C47H64F3N7O8S2 — CID 145281729

IUPAC2-[(1R,3R)-1-ethoxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[6-(methylamino)hexanoylamino]pentanoyl]amino]pent-4-enyl]-N-[(4R)-4-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methylsulfonylcarbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-1,3-thiazole-4-carboxamide
SMILESC=C(C)[C@@H](C[C@@H](OCC)c1nc(C(=O)NC2Cc3ccccc3[C@H](C(=O)NS(=O)(=O)Cc3ccc(CNC(=O)C(F)(F)F)cc3)C2)cs1)N(C)C(=O)[C@@H](NC(=O)CCCCCNC)[C@@H](C)CC
InChIInChI=1S/C47H64F3N7O8S2/c1-8-30(5)41(55-40(58)17-11-10-14-22-51-6)45(61)57(7)38(29(3)4)25-39(65-9-2)44-54-37(27-66-44)43(60)53-34-23-33-15-12-13-16-35(33)36(24-34)42(59)56-67(63,64)28-32-20-18-31(19-21-32)26-52-46(62)47(48,49)50/h12-13,15-16,18-21,27,30,34,36,38-39,41,51H,3,8-11,14,17,22-26,28H2,1-2,4-7H3,(H,52,62)(H,53,60)(H,55,58)(H,56,59)/t30-,34?,36+,38+,39+,41-/m0/s1
InChIKeyLTMVVCFYABOZFK-OXNGFSKPSA-N
MW976.20 g/mol
LogP5.98
Rot. Bonds25

About 2-[(1R,3R)-1-ethoxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[6-(methylamino)hexanoylamino]pentanoyl]amino]pent-4-enyl]-N-[(4R)-4-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methylsulfonylcarbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-1,3-thiazole-4-carboxamide

2-[(1R,3R)-1-ethoxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[6-(methylamino)hexanoylamino]pentanoyl]amino]pent-4-enyl]-N-[(4R)-4-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methylsulfonylcarbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-1,3-thiazole-4-carboxamide (PubChem CID 145281729) has the molecular formula C47H64F3N7O8S2 and a molecular weight of 976.20 g/mol. Its IUPAC name is 2-[(1R,3R)-1-ethoxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[6-(methylamino)hexanoylamino]pentanoyl]amino]pent-4-enyl]-N-[(4R)-4-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methylsulfonylcarbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[(1R,3R)-1-ethoxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[6-(methylamino)hexanoylamino]pentanoyl]amino]pent-4-enyl]-N-[(4R)-4-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methylsulfonylcarbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-1,3-thiazole-4-carboxamide
PubChem CID145281729
Molecular FormulaC47H64F3N7O8S2
Molecular Weight976.20 g/mol
Exact Mass975.42
IUPAC Name2-[(1R,3R)-1-ethoxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[6-(methylamino)hexanoylamino]pentanoyl]amino]pent-4-enyl]-N-[(4R)-4-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methylsulfonylcarbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-1,3-thiazole-4-carboxamide
SMILESC=C(C)[C@@H](C[C@@H](OCC)c1nc(C(=O)NC2Cc3ccccc3[C@H](C(=O)NS(=O)(=O)Cc3ccc(CNC(=O)C(F)(F)F)cc3)C2)cs1)N(C)C(=O)[C@@H](NC(=O)CCCCCNC)[C@@H](C)CC
InChIInChI=1S/C47H64F3N7O8S2/c1-8-30(5)41(55-40(58)17-11-10-14-22-51-6)45(61)57(7)38(29(3)4)25-39(65-9-2)44-54-37(27-66-44)43(60)53-34-23-33-15-12-13-16-35(33)36(24-34)42(59)56-67(63,64)28-32-20-18-31(19-21-32)26-52-46(62)47(48,49)50/h12-13,15-16,18-21,27,30,34,36,38-39,41,51H,3,8-11,14,17,22-26,28H2,1-2,4-7H3,(H,52,62)(H,53,60)(H,55,58)(H,56,59)/t30-,34?,36+,38+,39+,41-/m0/s1
InChIKeyLTMVVCFYABOZFK-OXNGFSKPSA-N
XLogP5.98
TPSA205.00 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds25
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500976.20
LogP ≤ 55.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[(1R,3R)-1-ethoxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[6-(methylamino)hexanoylamino]pentanoyl]amino]pent-4-enyl]-N-[(4R)-4-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methylsulfonylcarbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-1,3-thiazole-4-carboxamide with MolForge

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Related Compounds

N-[(4R)-4-[(4-aminophenyl)sulfanylcarbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-2-[1-ethoxy-4-methyl-3-[methyl(pentanoyl)amino]pentyl]-1,3-thiazole-4-carboxamide
CID 145281792
methyl 2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(3S)-3-methyl-2-[6-(methylamino)hexanoylamino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate
CID 129195716
2-[2-(heptanoylamino)ethoxy]ethyl N-[[3-[[2-[1-hydroxy-4-methyl-3-[[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-1,2,3,4-tetrahydronaphthalene-1-carbonyl]amino]carbamate
CID 123778276
(2S,4R)-4-[[2-[(1R,3R)-1-ethoxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pent-4-enyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
CID 138456062
2-[2-[[5-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylamino]-5-oxopentanoyl]amino]ethoxy]ethyl N-[[(1R)-3-[[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-1,2,3,4-tetrahydronaphthalene-1-carbonyl]amino]carbamate
CID 155371945
(1R)-3-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[[(2R,4R)-1,4-dimethylpiperidine-2-carbonyl]amino]-3,3-dimethylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid
CID 144945073
2-[2-[2-[2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl N-[[(1R,3R)-3-[[2-[(1R)-3-[[(2S,3S)-2-[[2-[butyl(methyl)amino]acetyl]amino]-3-methylpentanoyl]-propylamino]-4-methyl-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-7-hydroxy-1,2,3,4-tetrahydronaphthalene-1-carbonyl]amino]carbamate
CID 137426592
(1R,3R)-7-[2-(methylamino)ethoxy]-3-[[2-[(1R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid
CID 137426672
(1R,3R)-3-[[2-[(1R)-3-[[(2S,3S)-2-[[(2R,3S)-2-(dimethylamino)-3-methylpentanoyl]amino]-3-methylpentanoyl]-propylamino]-4-methyl-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-7-hydroxy-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid
CID 139356321
N-[(2S)-4,4-dimethyl-5-oxo-1-phenyl-5-[[4-(propan-2-ylamino)phenyl]methylsulfonylamino]pentan-2-yl]-2-[(1R,3R)-1-ethoxy-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carboxamide
CID 167367773
methyl (1R,3R)-7-hydroxy-3-[[2-[(1R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R,3S)-3-methyl-2-(methylamino)pentanoyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-1,2,3,4-tetrahydronaphthalene-1-carboxylate
CID 139356370
ethyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-3,3-dimethyl-2-[6-(methylamino)hexanoylamino]butanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate
CID 156516151

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3R)-1-ethoxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[6-(methylamino)hexanoylamino]pentanoyl]amino]pent-4-enyl]-N-[(4R)-4-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methylsulfonylcarbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[(1R,3R)-1-ethoxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[6-(methylamino)hexanoylamino]pentanoyl]amino]pent-4-enyl]-N-[(4R)-4-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methylsulfonylcarbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-1,3-thiazole-4-carboxamide (CID 145281729) is 2-[(1R,3R)-1-ethoxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[6-(methylamino)hexanoylamino]pentanoyl]amino]pent-4-enyl]-N-[(4R)-4-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methylsulfonylcarbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[(1R,3R)-1-ethoxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[6-(methylamino)hexanoylamino]pentanoyl]amino]pent-4-enyl]-N-[(4R)-4-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methylsulfonylcarbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[(1R,3R)-1-ethoxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[6-(methylamino)hexanoylamino]pentanoyl]amino]pent-4-enyl]-N-[(4R)-4-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methylsulfonylcarbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-1,3-thiazole-4-carboxamide is C=C(C)[C@@H](C[C@@H](OCC)c1nc(C(=O)NC2Cc3ccccc3[C@H](C(=O)NS(=O)(=O)Cc3ccc(CNC(=O)C(F)(F)F)cc3)C2)cs1)N(C)C(=O)[C@@H](NC(=O)CCCCCNC)[C@@H](C)CC.
What is the InChIKey of 2-[(1R,3R)-1-ethoxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[6-(methylamino)hexanoylamino]pentanoyl]amino]pent-4-enyl]-N-[(4R)-4-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methylsulfonylcarbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is LTMVVCFYABOZFK-OXNGFSKPSA-N. The full InChI is InChI=1S/C47H64F3N7O8S2/c1-8-30(5)41(55-40(58)17-11-10-14-22-51-6)45(61)57(7)38(29(3)4)25-39(65-9-2)44-54-37(27-66-44)43(60)53-34-23-33-15-12-13-16-35(33)36(24-34)42(59)56-67(63,64)28-32-20-18-31(19-21-32)26-52-46(62)47(48,49)50/h12-13,15-16,18-21,27,30,34,36,38-39,41,51H,3,8-11,14,17,22-26,28H2,1-2,4-7H3,(H,52,62)(H,53,60)(H,55,58)(H,56,59)/t30-,34?,36+,38+,39+,41-/m0/s1.
What are the key properties of 2-[(1R,3R)-1-ethoxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[6-(methylamino)hexanoylamino]pentanoyl]amino]pent-4-enyl]-N-[(4R)-4-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methylsulfonylcarbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-1,3-thiazole-4-carboxamide?
2-[(1R,3R)-1-ethoxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[6-(methylamino)hexanoylamino]pentanoyl]amino]pent-4-enyl]-N-[(4R)-4-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methylsulfonylcarbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 976.20 g/mol, XLogP of 5.98, 25 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3R)-1-ethoxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[6-(methylamino)hexanoylamino]pentanoyl]amino]pent-4-enyl]-N-[(4R)-4-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methylsulfonylcarbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 145281729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).