[4-[(2R)-3-[[(2R,3R)-1-[(2S,3aS,6R)-2-[(1-carbamimidoyl-2-hydroxypiperidin-3-yl)carbamoyl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-2-hydroxy-3-oxopropyl]-2-chlorophenyl] hydrogen sulfate

C30H45ClN6O10S — CID 163057329

IUPAC[4-[(2R)-3-[[(2R,3R)-1-[(2S,3aS,6R)-2-[(1-carbamimidoyl-2-hydroxypiperidin-3-yl)carbamoyl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-2-hydroxy-3-oxopropyl]-2-chlorophenyl] hydrogen sulfate
SMILES[H]/N=C(\N)N1CCCC(NC(=O)[C@@H]2C[C@@H]3CC[C@@H](O)CC3N2C(=O)[C@H](NC(=O)[C@H](O)Cc2ccc(OS(=O)(=O)O)c(Cl)c2)[C@H](C)CC)C1O
InChIInChI=1S/C30H45ClN6O10S/c1-3-15(2)25(35-27(41)23(39)12-16-6-9-24(19(31)11-16)47-48(44,45)46)29(43)37-21-14-18(38)8-7-17(21)13-22(37)26(40)34-20-5-4-10-36(28(20)42)30(32)33/h6,9,11,15,17-18,20-23,25,28,38-39,42H,3-5,7-8,10,12-14H2,1-2H3,(H3,32,33)(H,34,40)(H,35,41)(H,44,45,46)/t15-,17+,18-,20?,21?,22+,23-,25-,28?/m1/s1
InChIKeyWUURVJUPNZTSKC-BTNKRRFNSA-N
MW717.24 g/mol
LogP-0.12
Rot. Bonds11

About [4-[(2R)-3-[[(2R,3R)-1-[(2S,3aS,6R)-2-[(1-carbamimidoyl-2-hydroxypiperidin-3-yl)carbamoyl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-2-hydroxy-3-oxopropyl]-2-chlorophenyl] hydrogen sulfate

[4-[(2R)-3-[[(2R,3R)-1-[(2S,3aS,6R)-2-[(1-carbamimidoyl-2-hydroxypiperidin-3-yl)carbamoyl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-2-hydroxy-3-oxopropyl]-2-chlorophenyl] hydrogen sulfate (PubChem CID 163057329) has the molecular formula C30H45ClN6O10S and a molecular weight of 717.24 g/mol. Its IUPAC name is [4-[(2R)-3-[[(2R,3R)-1-[(2S,3aS,6R)-2-[(1-carbamimidoyl-2-hydroxypiperidin-3-yl)carbamoyl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-2-hydroxy-3-oxopropyl]-2-chlorophenyl] hydrogen sulfate.

Molecular Properties

Compound Name[4-[(2R)-3-[[(2R,3R)-1-[(2S,3aS,6R)-2-[(1-carbamimidoyl-2-hydroxypiperidin-3-yl)carbamoyl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-2-hydroxy-3-oxopropyl]-2-chlorophenyl] hydrogen sulfate
PubChem CID163057329
Molecular FormulaC30H45ClN6O10S
Molecular Weight717.24 g/mol
Exact Mass716.26
IUPAC Name[4-[(2R)-3-[[(2R,3R)-1-[(2S,3aS,6R)-2-[(1-carbamimidoyl-2-hydroxypiperidin-3-yl)carbamoyl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-2-hydroxy-3-oxopropyl]-2-chlorophenyl] hydrogen sulfate
SMILES[H]/N=C(\N)N1CCCC(NC(=O)[C@@H]2C[C@@H]3CC[C@@H](O)CC3N2C(=O)[C@H](NC(=O)[C@H](O)Cc2ccc(OS(=O)(=O)O)c(Cl)c2)[C@H](C)CC)C1O
InChIInChI=1S/C30H45ClN6O10S/c1-3-15(2)25(35-27(41)23(39)12-16-6-9-24(19(31)11-16)47-48(44,45)46)29(43)37-21-14-18(38)8-7-17(21)13-22(37)26(40)34-20-5-4-10-36(28(20)42)30(32)33/h6,9,11,15,17-18,20-23,25,28,38-39,42H,3-5,7-8,10,12-14H2,1-2H3,(H3,32,33)(H,34,40)(H,35,41)(H,44,45,46)/t15-,17+,18-,20?,21?,22+,23-,25-,28?/m1/s1
InChIKeyWUURVJUPNZTSKC-BTNKRRFNSA-N
XLogP-0.12
TPSA255.91 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.24
LogP ≤ 5-0.12
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [4-[(2R)-3-[[(2R,3R)-1-[(2S,3aS,6R)-2-[(1-carbamimidoyl-2-hydroxypiperidin-3-yl)carbamoyl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-2-hydroxy-3-oxopropyl]-2-chlorophenyl] hydrogen sulfate with MolForge

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Related Compounds

(2R,3aS,6R,7aS)-N-[(2R,3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]-6-hydroxy-1-[(2S)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 163142215
(2S,3aS,6R,7aS)-N-[(2S)-5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]-6-hydroxy-1-[(2R,3R)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 163105367
[2-[4-(diaminomethylideneamino)butylcarbamoyl]-1-[(2R,3R)-2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-6-yl] hydrogen sulfate
CID 10055080
[(2S,3aS,6R,7aS)-2-[4-(diaminomethylideneamino)butylcarbamoyl]-1-[(2R)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-6-yl] hydrogen sulfate
CID 101239377
(2S,3aS,6R,7aS)-N-[2-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)ethyl]-6-hydroxy-1-[2-[[(2R)-2-hydroxy-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 10100363
(2R,3aR,6R,7aR)-6-hydroxy-1-[(2R)-2-[[(2S)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 11762312
(2S)-2-acetamido-N-[(2S)-1-[[(3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-methylpentanamide
CID 11754750
N-[4-[carbamimidoyl(3-methylbut-2-enyl)amino]butyl]-6-hydroxy-1-[2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 163172146
1-[2-[[3-(3-bromo-4-hydroxyphenyl)-2-hydroxypropanoyl]amino]-4-methylpentanoyl]-N-[4-(diaminomethylideneamino)butyl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 78160240
(3S)-3-[[(2S,3aS,6R,7aS)-6-hydroxy-1-[(2R)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-6-(diaminomethylideneamino)hexanoic acid
CID 101408545
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (2S)-1-[(2S)-2-[[(2R)-3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylate
CID 130440506
(2R)-1-[(2S)-2-[[(2R)-3-[4-(fluoromethyl)phenyl]-2-(propanoylamino)propanoyl]amino]-3-methylpentanoyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 67575435

Frequently Asked Questions

What is the IUPAC name of [4-[(2R)-3-[[(2R,3R)-1-[(2S,3aS,6R)-2-[(1-carbamimidoyl-2-hydroxypiperidin-3-yl)carbamoyl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-2-hydroxy-3-oxopropyl]-2-chlorophenyl] hydrogen sulfate?
The IUPAC name of [4-[(2R)-3-[[(2R,3R)-1-[(2S,3aS,6R)-2-[(1-carbamimidoyl-2-hydroxypiperidin-3-yl)carbamoyl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-2-hydroxy-3-oxopropyl]-2-chlorophenyl] hydrogen sulfate (CID 163057329) is [4-[(2R)-3-[[(2R,3R)-1-[(2S,3aS,6R)-2-[(1-carbamimidoyl-2-hydroxypiperidin-3-yl)carbamoyl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-2-hydroxy-3-oxopropyl]-2-chlorophenyl] hydrogen sulfate.
What is the SMILES notation for [4-[(2R)-3-[[(2R,3R)-1-[(2S,3aS,6R)-2-[(1-carbamimidoyl-2-hydroxypiperidin-3-yl)carbamoyl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-2-hydroxy-3-oxopropyl]-2-chlorophenyl] hydrogen sulfate?
The canonical SMILES for [4-[(2R)-3-[[(2R,3R)-1-[(2S,3aS,6R)-2-[(1-carbamimidoyl-2-hydroxypiperidin-3-yl)carbamoyl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-2-hydroxy-3-oxopropyl]-2-chlorophenyl] hydrogen sulfate is [H]/N=C(\N)N1CCCC(NC(=O)[C@@H]2C[C@@H]3CC[C@@H](O)CC3N2C(=O)[C@H](NC(=O)[C@H](O)Cc2ccc(OS(=O)(=O)O)c(Cl)c2)[C@H](C)CC)C1O.
What is the InChIKey of [4-[(2R)-3-[[(2R,3R)-1-[(2S,3aS,6R)-2-[(1-carbamimidoyl-2-hydroxypiperidin-3-yl)carbamoyl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-2-hydroxy-3-oxopropyl]-2-chlorophenyl] hydrogen sulfate?
The InChIKey is WUURVJUPNZTSKC-BTNKRRFNSA-N. The full InChI is InChI=1S/C30H45ClN6O10S/c1-3-15(2)25(35-27(41)23(39)12-16-6-9-24(19(31)11-16)47-48(44,45)46)29(43)37-21-14-18(38)8-7-17(21)13-22(37)26(40)34-20-5-4-10-36(28(20)42)30(32)33/h6,9,11,15,17-18,20-23,25,28,38-39,42H,3-5,7-8,10,12-14H2,1-2H3,(H3,32,33)(H,34,40)(H,35,41)(H,44,45,46)/t15-,17+,18-,20?,21?,22+,23-,25-,28?/m1/s1.
What are the key properties of [4-[(2R)-3-[[(2R,3R)-1-[(2S,3aS,6R)-2-[(1-carbamimidoyl-2-hydroxypiperidin-3-yl)carbamoyl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-2-hydroxy-3-oxopropyl]-2-chlorophenyl] hydrogen sulfate?
[4-[(2R)-3-[[(2R,3R)-1-[(2S,3aS,6R)-2-[(1-carbamimidoyl-2-hydroxypiperidin-3-yl)carbamoyl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-2-hydroxy-3-oxopropyl]-2-chlorophenyl] hydrogen sulfate has a molecular weight of 717.24 g/mol, XLogP of -0.12, 11 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2R)-3-[[(2R,3R)-1-[(2S,3aS,6R)-2-[(1-carbamimidoyl-2-hydroxypiperidin-3-yl)carbamoyl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-2-hydroxy-3-oxopropyl]-2-chlorophenyl] hydrogen sulfate is sourced from PubChem (CID 163057329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).