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

C34H40N4O6 — CID 70693901

IUPAC4-[[2-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)NC(CNC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)OC1C2CC3CC(C2)CC1C3)c1ccccc1
InChIInChI=1S/C34H40N4O6/c39-30(10-11-31(40)41)37-29(22-6-2-1-3-7-22)19-36-33(42)28(17-25-18-35-27-9-5-4-8-26(25)27)38-34(43)44-32-23-13-20-12-21(15-23)16-24(32)14-20/h1-9,18,20-21,23-24,28-29,32,35H,10-17,19H2,(H,36,42)(H,37,39)(H,38,43)(H,40,41)/t20?,21?,23?,24?,28-,29?,32?/m1/s1
InChIKeyXSFYBKCBNWVOCN-FHNBMSKRSA-N
MW600.72 g/mol
LogP4.47
Rot. Bonds12

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

4-[[2-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid (PubChem CID 70693901) has the molecular formula C34H40N4O6 and a molecular weight of 600.72 g/mol. Its IUPAC name is 4-[[2-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[2-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid
PubChem CID70693901
Molecular FormulaC34H40N4O6
Molecular Weight600.72 g/mol
Exact Mass600.29
IUPAC Name4-[[2-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)NC(CNC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)OC1C2CC3CC(C2)CC1C3)c1ccccc1
InChIInChI=1S/C34H40N4O6/c39-30(10-11-31(40)41)37-29(22-6-2-1-3-7-22)19-36-33(42)28(17-25-18-35-27-9-5-4-8-26(25)27)38-34(43)44-32-23-13-20-12-21(15-23)16-24(32)14-20/h1-9,18,20-21,23-24,28-29,32,35H,10-17,19H2,(H,36,42)(H,37,39)(H,38,43)(H,40,41)/t20?,21?,23?,24?,28-,29?,32?/m1/s1
InChIKeyXSFYBKCBNWVOCN-FHNBMSKRSA-N
XLogP4.47
TPSA149.62 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.72
LogP ≤ 54.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze 4-[[2-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[(1R)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxycarbonylamino]propanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid;hydrate
CID 118719083
(3R)-3-[[(2S)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-phenylbutanoic acid
CID 118718880
2-adamantyl N-[(2R)-3-(1H-indol-3-yl)-1-[[(2R)-2-[[4-(methoxyamino)-4-oxobutanoyl]amino]-2-phenylethyl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
CID 15673182
3-[[(1R)-2-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-3-oxopropanoic acid
CID 14802543
[3-[[(1S)-2-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-3-oxopropyl]phosphonic acid
CID 73354293
4-[[(2R)-2-[[(2S)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-3-phenylpropyl]amino]-4-oxobutanoic acid
CID 14802521
cis-(1R,2S)-2-[[2-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 57218079
(E)-4-[[2-[[2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobut-2-enoic acid
CID 14802544
4-[2-[[2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethoxy]-4-oxobutanoic acid
CID 14802507
3-(1H-indol-3-yl)-2-methyl-N-[2-phenyl-2-[3-(2H-tetrazol-5-yl)propanoylamino]ethyl]propanamide
CID 54452173
benzyl N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(2-phenylpropylamino)propan-2-yl]carbamate
CID 24543714
2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid
CID 71443936

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[2-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid (CID 70693901) is 4-[[2-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[2-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[2-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid is O=C(O)CCC(=O)NC(CNC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)OC1C2CC3CC(C2)CC1C3)c1ccccc1.
What is the InChIKey of 4-[[2-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid?
The InChIKey is XSFYBKCBNWVOCN-FHNBMSKRSA-N. The full InChI is InChI=1S/C34H40N4O6/c39-30(10-11-31(40)41)37-29(22-6-2-1-3-7-22)19-36-33(42)28(17-25-18-35-27-9-5-4-8-26(25)27)38-34(43)44-32-23-13-20-12-21(15-23)16-24(32)14-20/h1-9,18,20-21,23-24,28-29,32,35H,10-17,19H2,(H,36,42)(H,37,39)(H,38,43)(H,40,41)/t20?,21?,23?,24?,28-,29?,32?/m1/s1.
What are the key properties of 4-[[2-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid?
4-[[2-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid has a molecular weight of 600.72 g/mol, XLogP of 4.47, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 70693901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).