(2R)-N-(2-cyclohexylethyl)-3-(1H-indol-3-yl)-2-[[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamoylamino]propanamide

C33H39N5O4S — CID 137435225

IUPAC(2R)-N-(2-cyclohexylethyl)-3-(1H-indol-3-yl)-2-[[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamoylamino]propanamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(NC(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)NCCC3CCCCC3)cc2)cc1
InChIInChI=1S/C33H39N5O4S/c1-23-11-17-28(18-12-23)43(41,42)38-27-15-13-26(14-16-27)36-33(40)37-31(21-25-22-35-30-10-6-5-9-29(25)30)32(39)34-20-19-24-7-3-2-4-8-24/h5-6,9-18,22,24,31,35,38H,2-4,7-8,19-21H2,1H3,(H,34,39)(H2,36,37,40)/t31-/m1/s1
InChIKeyQIXAOKAJLQGGAW-WJOKGBTCSA-N
MW601.77 g/mol
LogP6.10
Rot. Bonds11

About (2R)-N-(2-cyclohexylethyl)-3-(1H-indol-3-yl)-2-[[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamoylamino]propanamide

(2R)-N-(2-cyclohexylethyl)-3-(1H-indol-3-yl)-2-[[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamoylamino]propanamide (PubChem CID 137435225) has the molecular formula C33H39N5O4S and a molecular weight of 601.77 g/mol. Its IUPAC name is (2R)-N-(2-cyclohexylethyl)-3-(1H-indol-3-yl)-2-[[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamoylamino]propanamide.

Molecular Properties

Compound Name(2R)-N-(2-cyclohexylethyl)-3-(1H-indol-3-yl)-2-[[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamoylamino]propanamide
PubChem CID137435225
Molecular FormulaC33H39N5O4S
Molecular Weight601.77 g/mol
Exact Mass601.27
IUPAC Name(2R)-N-(2-cyclohexylethyl)-3-(1H-indol-3-yl)-2-[[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamoylamino]propanamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(NC(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)NCCC3CCCCC3)cc2)cc1
InChIInChI=1S/C33H39N5O4S/c1-23-11-17-28(18-12-23)43(41,42)38-27-15-13-26(14-16-27)36-33(40)37-31(21-25-22-35-30-10-6-5-9-29(25)30)32(39)34-20-19-24-7-3-2-4-8-24/h5-6,9-18,22,24,31,35,38H,2-4,7-8,19-21H2,1H3,(H,34,39)(H2,36,37,40)/t31-/m1/s1
InChIKeyQIXAOKAJLQGGAW-WJOKGBTCSA-N
XLogP6.10
TPSA132.19 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.77
LogP ≤ 56.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-3-cyclohexyl-N-hexyl-2-[[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamoylamino]propanamide
CID 137435061
(2S)-2-amino-N-(2-cyclopentylethyl)-3-(1H-indol-3-yl)propanamide
CID 119956583
(2R)-N-(cyclohexylmethyl)-4-methyl-2-[[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamoylamino]pentanamide
CID 137435195
(2R)-N-cycloheptyl-3-cyclohexyl-2-[[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamoylamino]propanamide
CID 137435019
(2S)-3-(1H-indol-3-yl)-2-(phenylcarbamoylamino)-N-propan-2-ylpropanamide
CID 110286300
(2S)-N-[2-(1H-imidazol-5-yl)ethyl]-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylcarbamoylamino]propanamide
CID 101074418
(2R)-2-[(4-acetamidophenyl)sulfonylamino]-3-(1H-indol-3-yl)propanoic acid
CID 983564
(2R)-2-[[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamoylamino]-N-pentyl-3-phenylpropanamide
CID 137435183
1-[[(2S)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]-3-(4-methoxyphenyl)urea
CID 155168534
(2R)-N-hexyl-4-methyl-2-[[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamoylamino]pentanamide
CID 137435097
N-(4-chloropentyl)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanamide
CID 155169179
1-(2-cyclohexylethyl)-3-[2-(1H-indol-3-yl)ethyl]urea
CID 108888651

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(2-cyclohexylethyl)-3-(1H-indol-3-yl)-2-[[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamoylamino]propanamide?
The IUPAC name of (2R)-N-(2-cyclohexylethyl)-3-(1H-indol-3-yl)-2-[[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamoylamino]propanamide (CID 137435225) is (2R)-N-(2-cyclohexylethyl)-3-(1H-indol-3-yl)-2-[[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamoylamino]propanamide.
What is the SMILES notation for (2R)-N-(2-cyclohexylethyl)-3-(1H-indol-3-yl)-2-[[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamoylamino]propanamide?
The canonical SMILES for (2R)-N-(2-cyclohexylethyl)-3-(1H-indol-3-yl)-2-[[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamoylamino]propanamide is Cc1ccc(S(=O)(=O)Nc2ccc(NC(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)NCCC3CCCCC3)cc2)cc1.
What is the InChIKey of (2R)-N-(2-cyclohexylethyl)-3-(1H-indol-3-yl)-2-[[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamoylamino]propanamide?
The InChIKey is QIXAOKAJLQGGAW-WJOKGBTCSA-N. The full InChI is InChI=1S/C33H39N5O4S/c1-23-11-17-28(18-12-23)43(41,42)38-27-15-13-26(14-16-27)36-33(40)37-31(21-25-22-35-30-10-6-5-9-29(25)30)32(39)34-20-19-24-7-3-2-4-8-24/h5-6,9-18,22,24,31,35,38H,2-4,7-8,19-21H2,1H3,(H,34,39)(H2,36,37,40)/t31-/m1/s1.
What are the key properties of (2R)-N-(2-cyclohexylethyl)-3-(1H-indol-3-yl)-2-[[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamoylamino]propanamide?
(2R)-N-(2-cyclohexylethyl)-3-(1H-indol-3-yl)-2-[[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamoylamino]propanamide has a molecular weight of 601.77 g/mol, XLogP of 6.10, 11 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(2-cyclohexylethyl)-3-(1H-indol-3-yl)-2-[[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamoylamino]propanamide is sourced from PubChem (CID 137435225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).