(3S)-3-[[(2R)-3-(1H-indol-3-yl)-2-methyl-2-[[(1R,2R)-2-methylcyclohexyl]oxycarbonylamino]propanoyl]amino]-4-phenylbutanoic acid

C30H37N3O5 — CID 10052360

IUPAC(3S)-3-[[(2R)-3-(1H-indol-3-yl)-2-methyl-2-[[(1R,2R)-2-methylcyclohexyl]oxycarbonylamino]propanoyl]amino]-4-phenylbutanoic acid
SMILESC[C@@H]1CCCC[C@H]1OC(=O)N[C@](C)(Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(=O)O)Cc1ccccc1
InChIInChI=1S/C30H37N3O5/c1-20-10-6-9-15-26(20)38-29(37)33-30(2,18-22-19-31-25-14-8-7-13-24(22)25)28(36)32-23(17-27(34)35)16-21-11-4-3-5-12-21/h3-5,7-8,11-14,19-20,23,26,31H,6,9-10,15-18H2,1-2H3,(H,32,36)(H,33,37)(H,34,35)/t20-,23+,26-,30-/m1/s1
InChIKeyNFYFJYQAHGSIIQ-SUBQVYPISA-N
MW519.64 g/mol
LogP4.98
Rot. Bonds10

About (3S)-3-[[(2R)-3-(1H-indol-3-yl)-2-methyl-2-[[(1R,2R)-2-methylcyclohexyl]oxycarbonylamino]propanoyl]amino]-4-phenylbutanoic acid

(3S)-3-[[(2R)-3-(1H-indol-3-yl)-2-methyl-2-[[(1R,2R)-2-methylcyclohexyl]oxycarbonylamino]propanoyl]amino]-4-phenylbutanoic acid (PubChem CID 10052360) has the molecular formula C30H37N3O5 and a molecular weight of 519.64 g/mol. Its IUPAC name is (3S)-3-[[(2R)-3-(1H-indol-3-yl)-2-methyl-2-[[(1R,2R)-2-methylcyclohexyl]oxycarbonylamino]propanoyl]amino]-4-phenylbutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2R)-3-(1H-indol-3-yl)-2-methyl-2-[[(1R,2R)-2-methylcyclohexyl]oxycarbonylamino]propanoyl]amino]-4-phenylbutanoic acid
PubChem CID10052360
Molecular FormulaC30H37N3O5
Molecular Weight519.64 g/mol
Exact Mass519.27
IUPAC Name(3S)-3-[[(2R)-3-(1H-indol-3-yl)-2-methyl-2-[[(1R,2R)-2-methylcyclohexyl]oxycarbonylamino]propanoyl]amino]-4-phenylbutanoic acid
SMILESC[C@@H]1CCCC[C@H]1OC(=O)N[C@](C)(Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(=O)O)Cc1ccccc1
InChIInChI=1S/C30H37N3O5/c1-20-10-6-9-15-26(20)38-29(37)33-30(2,18-22-19-31-25-14-8-7-13-24(22)25)28(36)32-23(17-27(34)35)16-21-11-4-3-5-12-21/h3-5,7-8,11-14,19-20,23,26,31H,6,9-10,15-18H2,1-2H3,(H,32,36)(H,33,37)(H,34,35)/t20-,23+,26-,30-/m1/s1
InChIKeyNFYFJYQAHGSIIQ-SUBQVYPISA-N
XLogP4.98
TPSA120.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.64
LogP ≤ 54.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (3S)-3-[[(2R)-3-(1H-indol-3-yl)-2-methyl-2-[[(1R,2R)-2-methylcyclohexyl]oxycarbonylamino]propanoyl]amino]-4-phenylbutanoic acid with MolForge

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Related Compounds

[(1R,2R)-2-methylcyclohexyl] N-[(2R)-1-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-2-methyl-1-oxopropan-2-yl]carbamate
CID 23900136
(2R)-3-(1H-indol-3-yl)-2-methyl-2-[(2-methylcyclohexyl)oxycarbonylamino]propanoic acid
CID 10428483
bis[2-[[2-[(2-chlorocyclohexyl)oxycarbonylamino]-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-3-phenylpropyl] butanedioate
CID 57031490
4-[[(2R)-2-[[(2S)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-3-phenylpropyl]amino]-4-oxobutanoic acid
CID 14802521
9H-fluoren-9-ylmethyl N-[1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-3-(1H-indol-3-yl)-2-methyl-1-oxopropan-2-yl]carbamate
CID 19047824
ethyl 2-[[(3S)-3-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-4-phenylbutanoyl]amino]acetate
CID 10371967
cyclopentyl N-[3-(1H-indol-3-yl)-2-methyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamate
CID 10455561
(3R)-3-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-4-(4-azido-3-(125I)iodophenyl)butanoic acid
CID 70682643
(3S)-3-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 10100847
2-bicyclo[3.3.1]nonanyl N-[1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-methyl-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate
CID 88502270
[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] N-[3-(1H-indol-3-yl)-2-methyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamate
CID 10074744
4-(1H-indol-3-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 3933942

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2R)-3-(1H-indol-3-yl)-2-methyl-2-[[(1R,2R)-2-methylcyclohexyl]oxycarbonylamino]propanoyl]amino]-4-phenylbutanoic acid?
The IUPAC name of (3S)-3-[[(2R)-3-(1H-indol-3-yl)-2-methyl-2-[[(1R,2R)-2-methylcyclohexyl]oxycarbonylamino]propanoyl]amino]-4-phenylbutanoic acid (CID 10052360) is (3S)-3-[[(2R)-3-(1H-indol-3-yl)-2-methyl-2-[[(1R,2R)-2-methylcyclohexyl]oxycarbonylamino]propanoyl]amino]-4-phenylbutanoic acid.
What is the SMILES notation for (3S)-3-[[(2R)-3-(1H-indol-3-yl)-2-methyl-2-[[(1R,2R)-2-methylcyclohexyl]oxycarbonylamino]propanoyl]amino]-4-phenylbutanoic acid?
The canonical SMILES for (3S)-3-[[(2R)-3-(1H-indol-3-yl)-2-methyl-2-[[(1R,2R)-2-methylcyclohexyl]oxycarbonylamino]propanoyl]amino]-4-phenylbutanoic acid is C[C@@H]1CCCC[C@H]1OC(=O)N[C@](C)(Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(=O)O)Cc1ccccc1.
What is the InChIKey of (3S)-3-[[(2R)-3-(1H-indol-3-yl)-2-methyl-2-[[(1R,2R)-2-methylcyclohexyl]oxycarbonylamino]propanoyl]amino]-4-phenylbutanoic acid?
The InChIKey is NFYFJYQAHGSIIQ-SUBQVYPISA-N. The full InChI is InChI=1S/C30H37N3O5/c1-20-10-6-9-15-26(20)38-29(37)33-30(2,18-22-19-31-25-14-8-7-13-24(22)25)28(36)32-23(17-27(34)35)16-21-11-4-3-5-12-21/h3-5,7-8,11-14,19-20,23,26,31H,6,9-10,15-18H2,1-2H3,(H,32,36)(H,33,37)(H,34,35)/t20-,23+,26-,30-/m1/s1.
What are the key properties of (3S)-3-[[(2R)-3-(1H-indol-3-yl)-2-methyl-2-[[(1R,2R)-2-methylcyclohexyl]oxycarbonylamino]propanoyl]amino]-4-phenylbutanoic acid?
(3S)-3-[[(2R)-3-(1H-indol-3-yl)-2-methyl-2-[[(1R,2R)-2-methylcyclohexyl]oxycarbonylamino]propanoyl]amino]-4-phenylbutanoic acid has a molecular weight of 519.64 g/mol, XLogP of 4.98, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2R)-3-(1H-indol-3-yl)-2-methyl-2-[[(1R,2R)-2-methylcyclohexyl]oxycarbonylamino]propanoyl]amino]-4-phenylbutanoic acid is sourced from PubChem (CID 10052360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).