(3R)-3-[[(2S)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-phenylbutanoic acid

C32H37N3O5 — CID 118718880

IUPAC(3R)-3-[[(2S)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-phenylbutanoic acid
SMILESO=C(O)C[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C32H37N3O5/c36-29(37)17-25(15-19-6-2-1-3-7-19)34-31(38)28(16-24-18-33-27-9-5-4-8-26(24)27)35-32(39)40-30-22-11-20-10-21(13-22)14-23(30)12-20/h1-9,18,20-23,25,28,30,33H,10-17H2,(H,34,38)(H,35,39)(H,36,37)/t20?,21?,22?,23?,25-,28+,30?/m1/s1
InChIKeyGXPHFVKKSPIKPR-DOVQGEFXSA-N
MW543.66 g/mol
LogP4.83
Rot. Bonds10

About (3R)-3-[[(2S)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-phenylbutanoic acid

(3R)-3-[[(2S)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-phenylbutanoic acid (PubChem CID 118718880) has the molecular formula C32H37N3O5 and a molecular weight of 543.66 g/mol. Its IUPAC name is (3R)-3-[[(2S)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-phenylbutanoic acid.

Molecular Properties

Compound Name(3R)-3-[[(2S)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-phenylbutanoic acid
PubChem CID118718880
Molecular FormulaC32H37N3O5
Molecular Weight543.66 g/mol
Exact Mass543.27
IUPAC Name(3R)-3-[[(2S)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-phenylbutanoic acid
SMILESO=C(O)C[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C32H37N3O5/c36-29(37)17-25(15-19-6-2-1-3-7-19)34-31(38)28(16-24-18-33-27-9-5-4-8-26(24)27)35-32(39)40-30-22-11-20-10-21(13-22)14-23(30)12-20/h1-9,18,20-23,25,28,30,33H,10-17H2,(H,34,38)(H,35,39)(H,36,37)/t20?,21?,22?,23?,25-,28+,30?/m1/s1
InChIKeyGXPHFVKKSPIKPR-DOVQGEFXSA-N
XLogP4.83
TPSA120.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.66
LogP ≤ 54.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[2-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid
CID 70693901
(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-adamantyl N-[(Z,2R)-1-(1H-indol-3-yl)-2-methyl-6-phenylhex-3-en-2-yl]carbamate
CID 15754545
(3R)-4-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 11490965
ethyl 2-[[(3S)-3-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-4-phenylbutanoyl]amino]acetate
CID 10371967
4-[[(2R)-2-[[(2S)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-3-phenylpropyl]amino]-4-oxobutanoic acid
CID 14802521
2-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoic acid
CID 18221172
(2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 14160293
benzyl N-[(2S)-1-(cyclopropylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 7997575
benzyl N-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 21074410
methyl (2R)-3-(1H-indol-3-yl)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 15755276
benzyl N-[(2S)-1-(cyclopentylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 9209002

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[(2S)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-phenylbutanoic acid?
The IUPAC name of (3R)-3-[[(2S)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-phenylbutanoic acid (CID 118718880) is (3R)-3-[[(2S)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-phenylbutanoic acid.
What is the SMILES notation for (3R)-3-[[(2S)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-phenylbutanoic acid?
The canonical SMILES for (3R)-3-[[(2S)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-phenylbutanoic acid is O=C(O)C[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC1C2CC3CC(C2)CC1C3.
What is the InChIKey of (3R)-3-[[(2S)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-phenylbutanoic acid?
The InChIKey is GXPHFVKKSPIKPR-DOVQGEFXSA-N. The full InChI is InChI=1S/C32H37N3O5/c36-29(37)17-25(15-19-6-2-1-3-7-19)34-31(38)28(16-24-18-33-27-9-5-4-8-26(24)27)35-32(39)40-30-22-11-20-10-21(13-22)14-23(30)12-20/h1-9,18,20-23,25,28,30,33H,10-17H2,(H,34,38)(H,35,39)(H,36,37)/t20?,21?,22?,23?,25-,28+,30?/m1/s1.
What are the key properties of (3R)-3-[[(2S)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-phenylbutanoic acid?
(3R)-3-[[(2S)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-phenylbutanoic acid has a molecular weight of 543.66 g/mol, XLogP of 4.83, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[(2S)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-phenylbutanoic acid is sourced from PubChem (CID 118718880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).