(2S)-6-[[(2S)-1-(cyanoamino)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propylidene]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid

C36H44N6O6S2 — CID 508624

IUPAC(2S)-6-[[(2S)-1-(cyanoamino)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propylidene]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid
SMILESCc1ccc(S(=O)(=O)N[C@@H](Cc2c[nH]c3ccccc23)/C(=N/CCCC[C@@H](C(=O)O)N(CC(C)C)S(=O)(=O)c2ccc(C)cc2)NC#N)cc1
InChIInChI=1S/C36H44N6O6S2/c1-25(2)23-42(50(47,48)30-18-14-27(4)15-19-30)34(36(43)44)11-7-8-20-38-35(40-24-37)33(21-28-22-39-32-10-6-5-9-31(28)32)41-49(45,46)29-16-12-26(3)13-17-29/h5-6,9-10,12-19,22,25,33-34,39,41H,7-8,11,20-21,23H2,1-4H3,(H,38,40)(H,43,44)/t33-,34-/m0/s1
InChIKeyMUDDHKLDTOEFRC-HEVIKAOCSA-N
MW720.92 g/mol
LogP5.11
Rot. Bonds17

About (2S)-6-[[(2S)-1-(cyanoamino)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propylidene]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid

(2S)-6-[[(2S)-1-(cyanoamino)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propylidene]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid (PubChem CID 508624) has the molecular formula C36H44N6O6S2 and a molecular weight of 720.92 g/mol. Its IUPAC name is (2S)-6-[[(2S)-1-(cyanoamino)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propylidene]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-[[(2S)-1-(cyanoamino)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propylidene]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid
PubChem CID508624
Molecular FormulaC36H44N6O6S2
Molecular Weight720.92 g/mol
Exact Mass720.28
IUPAC Name(2S)-6-[[(2S)-1-(cyanoamino)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propylidene]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid
SMILESCc1ccc(S(=O)(=O)N[C@@H](Cc2c[nH]c3ccccc23)/C(=N/CCCC[C@@H](C(=O)O)N(CC(C)C)S(=O)(=O)c2ccc(C)cc2)NC#N)cc1
InChIInChI=1S/C36H44N6O6S2/c1-25(2)23-42(50(47,48)30-18-14-27(4)15-19-30)34(36(43)44)11-7-8-20-38-35(40-24-37)33(21-28-22-39-32-10-6-5-9-31(28)32)41-49(45,46)29-16-12-26(3)13-17-29/h5-6,9-10,12-19,22,25,33-34,39,41H,7-8,11,20-21,23H2,1-4H3,(H,38,40)(H,43,44)/t33-,34-/m0/s1
InChIKeyMUDDHKLDTOEFRC-HEVIKAOCSA-N
XLogP5.11
TPSA184.82 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.92
LogP ≤ 55.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (2S)-6-[[(2S)-1-(cyanoamino)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propylidene]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid with MolForge

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Related Compounds

N-(4-chloropentyl)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanamide
CID 155169179
(2S)-6-[[(2S)-2-(benzenesulfonamido)pentanoyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid
CID 508537
cesium (2S)-6-[3-(1H-indol-3-yl)propanoylamino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoate
CID 23680338
(2S)-3-(1H-indol-3-yl)-2-[(4-phenylphenyl)sulfonylamino]propanoic acid
CID 2211096
(2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-[(2-oxo-3-phenylpropanoyl)amino]hexanoic acid
CID 513412
(2,5-dioxopyrrolidin-1-yl) (2S)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 1218122
(2R)-2-[(4-acetamidophenyl)sulfonylamino]-3-(1H-indol-3-yl)propanoic acid
CID 983564
3-(1H-indol-3-yl)-2-[(4-methoxyphenyl)sulfonylamino]propanoic acid
CID 5144045
2-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid
CID 14048720
2-(benzenesulfonamido)-N-hydroxy-3-(1H-indol-3-yl)propanamide
CID 18979112
[(1R)-1-cyanoethyl] (2S)-3-(1H-indol-3-yl)-2-[(3-methylphenyl)sulfonylamino]propanoate
CID 8942953
(2S)-3-(1H-indol-3-yl)-2-[(3-methylphenyl)sulfonylamino]propanoate
CID 2564289

Frequently Asked Questions

What is the IUPAC name of (2S)-6-[[(2S)-1-(cyanoamino)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propylidene]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid?
The IUPAC name of (2S)-6-[[(2S)-1-(cyanoamino)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propylidene]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid (CID 508624) is (2S)-6-[[(2S)-1-(cyanoamino)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propylidene]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid.
What is the SMILES notation for (2S)-6-[[(2S)-1-(cyanoamino)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propylidene]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid?
The canonical SMILES for (2S)-6-[[(2S)-1-(cyanoamino)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propylidene]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid is Cc1ccc(S(=O)(=O)N[C@@H](Cc2c[nH]c3ccccc23)/C(=N/CCCC[C@@H](C(=O)O)N(CC(C)C)S(=O)(=O)c2ccc(C)cc2)NC#N)cc1.
What is the InChIKey of (2S)-6-[[(2S)-1-(cyanoamino)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propylidene]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid?
The InChIKey is MUDDHKLDTOEFRC-HEVIKAOCSA-N. The full InChI is InChI=1S/C36H44N6O6S2/c1-25(2)23-42(50(47,48)30-18-14-27(4)15-19-30)34(36(43)44)11-7-8-20-38-35(40-24-37)33(21-28-22-39-32-10-6-5-9-31(28)32)41-49(45,46)29-16-12-26(3)13-17-29/h5-6,9-10,12-19,22,25,33-34,39,41H,7-8,11,20-21,23H2,1-4H3,(H,38,40)(H,43,44)/t33-,34-/m0/s1.
What are the key properties of (2S)-6-[[(2S)-1-(cyanoamino)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propylidene]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid?
(2S)-6-[[(2S)-1-(cyanoamino)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propylidene]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid has a molecular weight of 720.92 g/mol, XLogP of 5.11, 17 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-[[(2S)-1-(cyanoamino)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propylidene]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid is sourced from PubChem (CID 508624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).