(1R,2S,5R)-N-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-2-phenylethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide;hydrochloride

C30H41ClN4O2 — CID 126617150

IUPAC(1R,2S,5R)-N-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-2-phenylethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide;hydrochloride
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1C(=O)NCC(NC(=O)C(N)Cc1c[nH]c2ccccc12)c1ccccc1.Cl
InChIInChI=1S/C30H40N4O2.ClH/c1-19(2)23-14-13-20(3)15-25(23)29(35)33-18-28(21-9-5-4-6-10-21)34-30(36)26(31)16-22-17-32-27-12-8-7-11-24(22)27;/h4-12,17,19-20,23,25-26,28,32H,13-16,18,31H2,1-3H3,(H,33,35)(H,34,36);1H/t20-,23+,25-,26?,28?;/m1./s1
InChIKeyHAWCTPFLXIFZQN-QXZDPJJTSA-N
MW525.14 g/mol
LogP5.14
Rot. Bonds9

About (1R,2S,5R)-N-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-2-phenylethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide;hydrochloride

(1R,2S,5R)-N-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-2-phenylethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide;hydrochloride (PubChem CID 126617150) has the molecular formula C30H41ClN4O2 and a molecular weight of 525.14 g/mol. Its IUPAC name is (1R,2S,5R)-N-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-2-phenylethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide;hydrochloride.

Molecular Properties

Compound Name(1R,2S,5R)-N-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-2-phenylethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide;hydrochloride
PubChem CID126617150
Molecular FormulaC30H41ClN4O2
Molecular Weight525.14 g/mol
Exact Mass524.29
IUPAC Name(1R,2S,5R)-N-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-2-phenylethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide;hydrochloride
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1C(=O)NCC(NC(=O)C(N)Cc1c[nH]c2ccccc12)c1ccccc1.Cl
InChIInChI=1S/C30H40N4O2.ClH/c1-19(2)23-14-13-20(3)15-25(23)29(35)33-18-28(21-9-5-4-6-10-21)34-30(36)26(31)16-22-17-32-27-12-8-7-11-24(22)27;/h4-12,17,19-20,23,25-26,28,32H,13-16,18,31H2,1-3H3,(H,33,35)(H,34,36);1H/t20-,23+,25-,26?,28?;/m1./s1
InChIKeyHAWCTPFLXIFZQN-QXZDPJJTSA-N
XLogP5.14
TPSA100.01 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.14
LogP ≤ 55.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Analyze (1R,2S,5R)-N-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-2-phenylethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide;hydrochloride with MolForge

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Related Compounds

[1-[[(1S)-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamic acid
CID 126616754
(2S)-N-(2-acetamido-2-phenylethyl)-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 129070902
N-[2-[[(2S)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-1-phenylethyl]benzamide
CID 129071075
2-amino-3-(1H-indol-3-yl)propanoic acid;methylcyclopropane
CID 175493504
(2S)-N-[2-(hexadecanoylamino)-2-phenylethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 129071076
(2S)-2-amino-N-(1-cyclopropylethyl)-3-(1H-indol-3-yl)propanamide;hydrochloride
CID 119956124
N-[(2S)-2-hydroxy-2-phenylethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 169225329
(2S)-2-amino-3-(1H-indol-3-yl)-N-(3-methylbutan-2-yl)propanamide
CID 61148502
2-[[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 164549538
(2S)-2-amino-N-[1-(ethylamino)-1-oxopropan-2-yl]-3-(1H-indol-3-yl)propanamide;hydrochloride
CID 119956120
methyl 2-amino-3-[2-[2-[[(1R,2S)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]ethyl]phenyl]propanoate
CID 167121766
(2S)-2-amino-N-(2-cyclopentylethyl)-3-(1H-indol-3-yl)propanamide
CID 119956583

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5R)-N-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-2-phenylethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide;hydrochloride?
The IUPAC name of (1R,2S,5R)-N-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-2-phenylethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide;hydrochloride (CID 126617150) is (1R,2S,5R)-N-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-2-phenylethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide;hydrochloride.
What is the SMILES notation for (1R,2S,5R)-N-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-2-phenylethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide;hydrochloride?
The canonical SMILES for (1R,2S,5R)-N-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-2-phenylethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide;hydrochloride is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1C(=O)NCC(NC(=O)C(N)Cc1c[nH]c2ccccc12)c1ccccc1.Cl.
What is the InChIKey of (1R,2S,5R)-N-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-2-phenylethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide;hydrochloride?
The InChIKey is HAWCTPFLXIFZQN-QXZDPJJTSA-N. The full InChI is InChI=1S/C30H40N4O2.ClH/c1-19(2)23-14-13-20(3)15-25(23)29(35)33-18-28(21-9-5-4-6-10-21)34-30(36)26(31)16-22-17-32-27-12-8-7-11-24(22)27;/h4-12,17,19-20,23,25-26,28,32H,13-16,18,31H2,1-3H3,(H,33,35)(H,34,36);1H/t20-,23+,25-,26?,28?;/m1./s1.
What are the key properties of (1R,2S,5R)-N-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-2-phenylethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide;hydrochloride?
(1R,2S,5R)-N-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-2-phenylethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide;hydrochloride has a molecular weight of 525.14 g/mol, XLogP of 5.14, 9 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5R)-N-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-2-phenylethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide;hydrochloride is sourced from PubChem (CID 126617150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).