(4R)-4-[[4-(4-chlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]amino]-4-(1H-indol-3-yl)butanoic acid

C27H34ClN3O4 — CID 67604606

IUPAC(4R)-4-[[4-(4-chlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]amino]-4-(1H-indol-3-yl)butanoic acid
SMILESCC(C)(C)OC(=O)NCC(CCc1ccc(Cl)cc1)N[C@H](CCC(=O)O)c1c[nH]c2ccccc12
InChIInChI=1S/C27H34ClN3O4/c1-27(2,3)35-26(34)30-16-20(13-10-18-8-11-19(28)12-9-18)31-24(14-15-25(32)33)22-17-29-23-7-5-4-6-21(22)23/h4-9,11-12,17,20,24,29,31H,10,13-16H2,1-3H3,(H,30,34)(H,32,33)/t20?,24-/m1/s1
InChIKeyMSHJKCVWIQGAGU-PIFIWZBESA-N
MW500.04 g/mol
LogP5.84
Rot. Bonds11

About (4R)-4-[[4-(4-chlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]amino]-4-(1H-indol-3-yl)butanoic acid

(4R)-4-[[4-(4-chlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]amino]-4-(1H-indol-3-yl)butanoic acid (PubChem CID 67604606) has the molecular formula C27H34ClN3O4 and a molecular weight of 500.04 g/mol. Its IUPAC name is (4R)-4-[[4-(4-chlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]amino]-4-(1H-indol-3-yl)butanoic acid.

Molecular Properties

Compound Name(4R)-4-[[4-(4-chlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]amino]-4-(1H-indol-3-yl)butanoic acid
PubChem CID67604606
Molecular FormulaC27H34ClN3O4
Molecular Weight500.04 g/mol
Exact Mass499.22
IUPAC Name(4R)-4-[[4-(4-chlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]amino]-4-(1H-indol-3-yl)butanoic acid
SMILESCC(C)(C)OC(=O)NCC(CCc1ccc(Cl)cc1)N[C@H](CCC(=O)O)c1c[nH]c2ccccc12
InChIInChI=1S/C27H34ClN3O4/c1-27(2,3)35-26(34)30-16-20(13-10-18-8-11-19(28)12-9-18)31-24(14-15-25(32)33)22-17-29-23-7-5-4-6-21(22)23/h4-9,11-12,17,20,24,29,31H,10,13-16H2,1-3H3,(H,30,34)(H,32,33)/t20?,24-/m1/s1
InChIKeyMSHJKCVWIQGAGU-PIFIWZBESA-N
XLogP5.84
TPSA103.45 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.04
LogP ≤ 55.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (4R)-4-[[4-(4-chlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]amino]-4-(1H-indol-3-yl)butanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(4S)-4-[[4-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]amino]-4-(1H-indol-3-yl)butanoic acid
CID 67604822
(3R)-4-(1H-indol-3-yl)-3-[[4-(2-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]amino]butanoic acid
CID 70202703
tert-butyl N-[4-[[2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutyl]carbamate
CID 55405860
(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanedioic acid
CID 91287031
tert-butyl N-[3-(1,5-diphenylpentan-3-ylamino)-3-oxopropyl]carbamate
CID 130376749
N-[1-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-phenylmethanimine oxide
CID 89387656
tert-butyl N-[(1S)-1-(1H-indol-3-yl)ethyl]carbamate
CID 102157867
3-(4-chlorophenyl)-3-(1H-indol-3-yl)-N-(2-phenylethyl)propanamide
CID 42802173
tert-butyl N-[(2S)-2-[1-(1H-indol-3-yl)ethylamino]-3-methylbutanoyl]carbamate
CID 67845328
tert-butyl N-[(3R)-5-methyl-1-phenylhexan-3-yl]carbamate
CID 102586940
tert-butyl N-[2-(4-phenylbutan-2-ylamino)butyl]carbamate
CID 107251008
tert-butyl N-[1-(1H-indol-3-yl)-3-phenylpropan-2-yl]carbamate
CID 153378625

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[[4-(4-chlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]amino]-4-(1H-indol-3-yl)butanoic acid?
The IUPAC name of (4R)-4-[[4-(4-chlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]amino]-4-(1H-indol-3-yl)butanoic acid (CID 67604606) is (4R)-4-[[4-(4-chlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]amino]-4-(1H-indol-3-yl)butanoic acid.
What is the SMILES notation for (4R)-4-[[4-(4-chlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]amino]-4-(1H-indol-3-yl)butanoic acid?
The canonical SMILES for (4R)-4-[[4-(4-chlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]amino]-4-(1H-indol-3-yl)butanoic acid is CC(C)(C)OC(=O)NCC(CCc1ccc(Cl)cc1)N[C@H](CCC(=O)O)c1c[nH]c2ccccc12.
What is the InChIKey of (4R)-4-[[4-(4-chlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]amino]-4-(1H-indol-3-yl)butanoic acid?
The InChIKey is MSHJKCVWIQGAGU-PIFIWZBESA-N. The full InChI is InChI=1S/C27H34ClN3O4/c1-27(2,3)35-26(34)30-16-20(13-10-18-8-11-19(28)12-9-18)31-24(14-15-25(32)33)22-17-29-23-7-5-4-6-21(22)23/h4-9,11-12,17,20,24,29,31H,10,13-16H2,1-3H3,(H,30,34)(H,32,33)/t20?,24-/m1/s1.
What are the key properties of (4R)-4-[[4-(4-chlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]amino]-4-(1H-indol-3-yl)butanoic acid?
(4R)-4-[[4-(4-chlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]amino]-4-(1H-indol-3-yl)butanoic acid has a molecular weight of 500.04 g/mol, XLogP of 5.84, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[[4-(4-chlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]amino]-4-(1H-indol-3-yl)butanoic acid is sourced from PubChem (CID 67604606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).