methyl (2S)-2-[[4-(1-adamantyl)quinoline-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoate

C32H33N3O3 — CID 42632390

IUPACmethyl (2S)-2-[[4-(1-adamantyl)quinoline-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoate
SMILESCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1cc(C23CC4CC(CC(C4)C2)C3)c2ccccc2n1
InChIInChI=1S/C32H33N3O3/c1-38-31(37)29(13-22-18-33-26-8-4-2-6-23(22)26)35-30(36)28-14-25(24-7-3-5-9-27(24)34-28)32-15-19-10-20(16-32)12-21(11-19)17-32/h2-9,14,18-21,29,33H,10-13,15-17H2,1H3,(H,35,36)/t19?,20?,21?,29-,32?/m0/s1
InChIKeyOTCSWVXDZLPSAW-UVZMICEWSA-N
MW507.63 g/mol
LogP5.70
Rot. Bonds6

About methyl (2S)-2-[[4-(1-adamantyl)quinoline-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoate

methyl (2S)-2-[[4-(1-adamantyl)quinoline-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoate (PubChem CID 42632390) has the molecular formula C32H33N3O3 and a molecular weight of 507.63 g/mol. Its IUPAC name is methyl (2S)-2-[[4-(1-adamantyl)quinoline-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[4-(1-adamantyl)quinoline-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoate
PubChem CID42632390
Molecular FormulaC32H33N3O3
Molecular Weight507.63 g/mol
Exact Mass507.25
IUPAC Namemethyl (2S)-2-[[4-(1-adamantyl)quinoline-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoate
SMILESCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1cc(C23CC4CC(CC(C4)C2)C3)c2ccccc2n1
InChIInChI=1S/C32H33N3O3/c1-38-31(37)29(13-22-18-33-26-8-4-2-6-23(22)26)35-30(36)28-14-25(24-7-3-5-9-27(24)34-28)32-15-19-10-20(16-32)12-21(11-19)17-32/h2-9,14,18-21,29,33H,10-13,15-17H2,1H3,(H,35,36)/t19?,20?,21?,29-,32?/m0/s1
InChIKeyOTCSWVXDZLPSAW-UVZMICEWSA-N
XLogP5.70
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.63
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl (2S)-2-[[4-(1-adamantyl)quinoline-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoate with MolForge

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Related Compounds

4-(1-adamantyl)-N'-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]quinoline-2-carbohydrazide
CID 42631600
methyl (2S)-2-(1-adamantylmethylamino)-3-(1H-indol-3-yl)propanoate
CID 46933271
methyl (2S)-2-benzamido-3-(1H-indol-3-yl)propanoate
CID 644217
methyl (2S)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propanoate
CID 7018187
methyl (2R)-3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate
CID 6923544
methyl (2S)-3-(1H-indol-3-yl)-2-[(4-phenylbenzoyl)amino]propanoate
CID 7036310
methyl (2R)-2-[(4-ethyl-5-methylthiophene-2-carbonyl)amino]-3-(1H-indol-3-yl)propanoate
CID 33244587
benzyl 2-(1-adamantylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoate
CID 6737186
methyl 3-(1H-indol-3-yl)-2-[[2-(3,4,5-trimethoxyphenyl)quinoline-4-carbonyl]amino]propanoate
CID 91615584
methyl (2S)-2-(3H-benzimidazole-5-carbonylamino)-3-(1H-indol-3-yl)propanoate
CID 2451124
methyl 2-[(4-aminobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
CID 22418639
methyl (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 40819780

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[4-(1-adamantyl)quinoline-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoate?
The IUPAC name of methyl (2S)-2-[[4-(1-adamantyl)quinoline-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoate (CID 42632390) is methyl (2S)-2-[[4-(1-adamantyl)quinoline-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for methyl (2S)-2-[[4-(1-adamantyl)quinoline-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for methyl (2S)-2-[[4-(1-adamantyl)quinoline-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoate is COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1cc(C23CC4CC(CC(C4)C2)C3)c2ccccc2n1.
What is the InChIKey of methyl (2S)-2-[[4-(1-adamantyl)quinoline-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoate?
The InChIKey is OTCSWVXDZLPSAW-UVZMICEWSA-N. The full InChI is InChI=1S/C32H33N3O3/c1-38-31(37)29(13-22-18-33-26-8-4-2-6-23(22)26)35-30(36)28-14-25(24-7-3-5-9-27(24)34-28)32-15-19-10-20(16-32)12-21(11-19)17-32/h2-9,14,18-21,29,33H,10-13,15-17H2,1H3,(H,35,36)/t19?,20?,21?,29-,32?/m0/s1.
What are the key properties of methyl (2S)-2-[[4-(1-adamantyl)quinoline-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoate?
methyl (2S)-2-[[4-(1-adamantyl)quinoline-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoate has a molecular weight of 507.63 g/mol, XLogP of 5.70, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[4-(1-adamantyl)quinoline-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 42632390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).