(3R,7bS)-1a-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[(2R,4R)-1,4-dimethylpiperidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-nitro-1,2,3,7b-tetrahydrocyclopropa[a]naphthalene-3-carboxylic acid

C39H54N6O9S — CID 149274365

IUPAC(3R,7bS)-1a-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[(2R,4R)-1,4-dimethylpiperidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-nitro-1,2,3,7b-tetrahydrocyclopropa[a]naphthalene-3-carboxylic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@H]1C[C@H](C)CCN1C)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)NC23C[C@@H](C(=O)O)c4cc([N+](=O)[O-])ccc4[C@@H]2C3)cs1)C(C)C
InChIInChI=1S/C39H54N6O9S/c1-9-22(5)33(41-35(48)31-14-21(4)12-13-43(31)7)37(49)44(8)30(20(2)3)16-32(54-23(6)46)36-40-29(19-55-36)34(47)42-39-17-27(38(50)51)26-15-24(45(52)53)10-11-25(26)28(39)18-39/h10-11,15,19-22,27-28,30-33H,9,12-14,16-18H2,1-8H3,(H,41,48)(H,42,47)(H,50,51)/t21-,22+,27-,28+,30-,31-,32-,33+,39?/m1/s1
InChIKeyXRRYJCBRJPACSF-ZZKKLDGQSA-N
MW782.96 g/mol
LogP5.02
Rot. Bonds15

About (3R,7bS)-1a-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[(2R,4R)-1,4-dimethylpiperidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-nitro-1,2,3,7b-tetrahydrocyclopropa[a]naphthalene-3-carboxylic acid

(3R,7bS)-1a-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[(2R,4R)-1,4-dimethylpiperidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-nitro-1,2,3,7b-tetrahydrocyclopropa[a]naphthalene-3-carboxylic acid (PubChem CID 149274365) has the molecular formula C39H54N6O9S and a molecular weight of 782.96 g/mol. Its IUPAC name is (3R,7bS)-1a-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[(2R,4R)-1,4-dimethylpiperidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-nitro-1,2,3,7b-tetrahydrocyclopropa[a]naphthalene-3-carboxylic acid.

Molecular Properties

Compound Name(3R,7bS)-1a-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[(2R,4R)-1,4-dimethylpiperidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-nitro-1,2,3,7b-tetrahydrocyclopropa[a]naphthalene-3-carboxylic acid
PubChem CID149274365
Molecular FormulaC39H54N6O9S
Molecular Weight782.96 g/mol
Exact Mass782.37
IUPAC Name(3R,7bS)-1a-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[(2R,4R)-1,4-dimethylpiperidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-nitro-1,2,3,7b-tetrahydrocyclopropa[a]naphthalene-3-carboxylic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@H]1C[C@H](C)CCN1C)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)NC23C[C@@H](C(=O)O)c4cc([N+](=O)[O-])ccc4[C@@H]2C3)cs1)C(C)C
InChIInChI=1S/C39H54N6O9S/c1-9-22(5)33(41-35(48)31-14-21(4)12-13-43(31)7)37(49)44(8)30(20(2)3)16-32(54-23(6)46)36-40-29(19-55-36)34(47)42-39-17-27(38(50)51)26-15-24(45(52)53)10-11-25(26)28(39)18-39/h10-11,15,19-22,27-28,30-33H,9,12-14,16-18H2,1-8H3,(H,41,48)(H,42,47)(H,50,51)/t21-,22+,27-,28+,30-,31-,32-,33+,39?/m1/s1
InChIKeyXRRYJCBRJPACSF-ZZKKLDGQSA-N
XLogP5.02
TPSA201.38 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500782.96
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3R,7bS)-1a-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[(2R,4R)-1,4-dimethylpiperidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-nitro-1,2,3,7b-tetrahydrocyclopropa[a]naphthalene-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

[(1R,3R)-1-(4-carbamoyl-1,3-thiazol-2-yl)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl] acetate
CID 175865111
(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
4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
CID 172790895
(2S,4R)-4-[[2-[(1S,3S)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
CID 138456077
[(1R,3R)-4-methyl-3-[methyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-[4-[[(2R)-4-methyl-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate
CID 59197625
(2S)-3-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-(pyridine-2-carbonylamino)pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methylbicyclo[1.1.1]pentane-1-carboxylic acid
CID 134494017
(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[(2R)-1-azabicyclo[2.2.2]octane-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
CID 134133046
(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-(iodoamino)phenyl]-2-methylpentanoic acid
CID 155376003
(2S)-3-[1-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-(4-aminophenyl)cyclopropyl]-2-methylpropanoic acid
CID 145286583
[(1R,3R)-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-1-[4-(hydroxycarbamoyl)-1,3-thiazol-2-yl]-4-methylpentyl] acetate
CID 146638039
2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[(2R)-1,2-dimethylpyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carboxylic acid
CID 130343000
(2S,4R)-2-methyl-4-[[2-[(1R,3R)-4-methyl-1-(3-methylbutanoyloxy)-3-[methyl-[(2S,3S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid
CID 130364552

Frequently Asked Questions

What is the IUPAC name of (3R,7bS)-1a-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[(2R,4R)-1,4-dimethylpiperidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-nitro-1,2,3,7b-tetrahydrocyclopropa[a]naphthalene-3-carboxylic acid?
The IUPAC name of (3R,7bS)-1a-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[(2R,4R)-1,4-dimethylpiperidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-nitro-1,2,3,7b-tetrahydrocyclopropa[a]naphthalene-3-carboxylic acid (CID 149274365) is (3R,7bS)-1a-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[(2R,4R)-1,4-dimethylpiperidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-nitro-1,2,3,7b-tetrahydrocyclopropa[a]naphthalene-3-carboxylic acid.
What is the SMILES notation for (3R,7bS)-1a-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[(2R,4R)-1,4-dimethylpiperidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-nitro-1,2,3,7b-tetrahydrocyclopropa[a]naphthalene-3-carboxylic acid?
The canonical SMILES for (3R,7bS)-1a-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[(2R,4R)-1,4-dimethylpiperidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-nitro-1,2,3,7b-tetrahydrocyclopropa[a]naphthalene-3-carboxylic acid is CC[C@H](C)[C@H](NC(=O)[C@H]1C[C@H](C)CCN1C)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)NC23C[C@@H](C(=O)O)c4cc([N+](=O)[O-])ccc4[C@@H]2C3)cs1)C(C)C.
What is the InChIKey of (3R,7bS)-1a-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[(2R,4R)-1,4-dimethylpiperidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-nitro-1,2,3,7b-tetrahydrocyclopropa[a]naphthalene-3-carboxylic acid?
The InChIKey is XRRYJCBRJPACSF-ZZKKLDGQSA-N. The full InChI is InChI=1S/C39H54N6O9S/c1-9-22(5)33(41-35(48)31-14-21(4)12-13-43(31)7)37(49)44(8)30(20(2)3)16-32(54-23(6)46)36-40-29(19-55-36)34(47)42-39-17-27(38(50)51)26-15-24(45(52)53)10-11-25(26)28(39)18-39/h10-11,15,19-22,27-28,30-33H,9,12-14,16-18H2,1-8H3,(H,41,48)(H,42,47)(H,50,51)/t21-,22+,27-,28+,30-,31-,32-,33+,39?/m1/s1.
What are the key properties of (3R,7bS)-1a-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[(2R,4R)-1,4-dimethylpiperidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-nitro-1,2,3,7b-tetrahydrocyclopropa[a]naphthalene-3-carboxylic acid?
(3R,7bS)-1a-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[(2R,4R)-1,4-dimethylpiperidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-nitro-1,2,3,7b-tetrahydrocyclopropa[a]naphthalene-3-carboxylic acid has a molecular weight of 782.96 g/mol, XLogP of 5.02, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7bS)-1a-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[(2R,4R)-1,4-dimethylpiperidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-nitro-1,2,3,7b-tetrahydrocyclopropa[a]naphthalene-3-carboxylic acid is sourced from PubChem (CID 149274365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).