methyl (3R)-3-[[(2S)-1-[2-(4-hydroxyphenyl)ethylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-5-methylhexanoate

C28H35N3O5 — CID 10505330

IUPACmethyl (3R)-3-[[(2S)-1-[2-(4-hydroxyphenyl)ethylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-5-methylhexanoate
SMILESCOC(=O)C[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1ccc(O)cc1
InChIInChI=1S/C28H35N3O5/c1-18(2)14-20(16-26(33)36-3)27(34)31-25(15-21-17-30-24-7-5-4-6-23(21)24)28(35)29-13-12-19-8-10-22(32)11-9-19/h4-11,17-18,20,25,30,32H,12-16H2,1-3H3,(H,29,35)(H,31,34)/t20-,25+/m1/s1
InChIKeyAOVZQNVCLSNQSU-NLFFAJNJSA-N
MW493.60 g/mol
LogP3.49
Rot. Bonds12

About methyl (3R)-3-[[(2S)-1-[2-(4-hydroxyphenyl)ethylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-5-methylhexanoate

methyl (3R)-3-[[(2S)-1-[2-(4-hydroxyphenyl)ethylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-5-methylhexanoate (PubChem CID 10505330) has the molecular formula C28H35N3O5 and a molecular weight of 493.60 g/mol. Its IUPAC name is methyl (3R)-3-[[(2S)-1-[2-(4-hydroxyphenyl)ethylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-5-methylhexanoate.

Molecular Properties

Compound Namemethyl (3R)-3-[[(2S)-1-[2-(4-hydroxyphenyl)ethylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-5-methylhexanoate
PubChem CID10505330
Molecular FormulaC28H35N3O5
Molecular Weight493.60 g/mol
Exact Mass493.26
IUPAC Namemethyl (3R)-3-[[(2S)-1-[2-(4-hydroxyphenyl)ethylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-5-methylhexanoate
SMILESCOC(=O)C[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1ccc(O)cc1
InChIInChI=1S/C28H35N3O5/c1-18(2)14-20(16-26(33)36-3)27(34)31-25(15-21-17-30-24-7-5-4-6-23(21)24)28(35)29-13-12-19-8-10-22(32)11-9-19/h4-11,17-18,20,25,30,32H,12-16H2,1-3H3,(H,29,35)(H,31,34)/t20-,25+/m1/s1
InChIKeyAOVZQNVCLSNQSU-NLFFAJNJSA-N
XLogP3.49
TPSA120.52 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.60
LogP ≤ 53.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-[(2S)-1-(benzylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide
CID 10624005
methyl 2-[[(3R)-3-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-5-methylhexanoyl]amino]oxyacetate
CID 10647658
(3R)-3-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-5-methylhexanoic acid
CID 54003388
3-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-5-methylhexanoic acid
CID 54003387
benzyl N-[5-[[(2S)-3-(1H-indol-3-yl)-2-[[(2R)-4-methyl-2-[2-oxo-2-(phenylmethoxyamino)ethyl]pentanoyl]amino]propanoyl]amino]pentyl]carbamate
CID 58731562
(2R)-N-[(2S)-3-(1H-indol-3-yl)-1-[2-[3-[(4-iodophenyl)methylamino]-3-oxopropoxy]ethylamino]-1-oxopropan-2-yl]-2-(2-methylpropyl)-4-oxopentanamide
CID 59841710
CID 59439618
CID 59439618
(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 145456542
(2S)-2-[[(2S)-2-[[(2S)-2-(3-hydroxybutanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoic acid
CID 175107604
[(2R)-2-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-4-methylpentyl]carbamic acid
CID 70184861
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18301290
3-(1H-indol-3-yl)-2-[(2-phenoxyacetyl)amino]-N-(2-phenylethyl)propanamide
CID 42701396

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-[[(2S)-1-[2-(4-hydroxyphenyl)ethylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-5-methylhexanoate?
The IUPAC name of methyl (3R)-3-[[(2S)-1-[2-(4-hydroxyphenyl)ethylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-5-methylhexanoate (CID 10505330) is methyl (3R)-3-[[(2S)-1-[2-(4-hydroxyphenyl)ethylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-5-methylhexanoate.
What is the SMILES notation for methyl (3R)-3-[[(2S)-1-[2-(4-hydroxyphenyl)ethylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-5-methylhexanoate?
The canonical SMILES for methyl (3R)-3-[[(2S)-1-[2-(4-hydroxyphenyl)ethylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-5-methylhexanoate is COC(=O)C[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1ccc(O)cc1.
What is the InChIKey of methyl (3R)-3-[[(2S)-1-[2-(4-hydroxyphenyl)ethylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-5-methylhexanoate?
The InChIKey is AOVZQNVCLSNQSU-NLFFAJNJSA-N. The full InChI is InChI=1S/C28H35N3O5/c1-18(2)14-20(16-26(33)36-3)27(34)31-25(15-21-17-30-24-7-5-4-6-23(21)24)28(35)29-13-12-19-8-10-22(32)11-9-19/h4-11,17-18,20,25,30,32H,12-16H2,1-3H3,(H,29,35)(H,31,34)/t20-,25+/m1/s1.
What are the key properties of methyl (3R)-3-[[(2S)-1-[2-(4-hydroxyphenyl)ethylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-5-methylhexanoate?
methyl (3R)-3-[[(2S)-1-[2-(4-hydroxyphenyl)ethylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-5-methylhexanoate has a molecular weight of 493.60 g/mol, XLogP of 3.49, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-[[(2S)-1-[2-(4-hydroxyphenyl)ethylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-5-methylhexanoate is sourced from PubChem (CID 10505330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).