[(7S)-3-[(1S)-1-amino-2-[(3S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl] 2-(dimethylamino)-3-(1H-indol-3-yl)propanoate

C31H39N5O3 — CID 174716328

IUPAC[(7S)-3-[(1S)-1-amino-2-[(3S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl] 2-(dimethylamino)-3-(1H-indol-3-yl)propanoate
SMILESCN(C)C(Cc1c[nH]c2ccccc12)C(=O)OC12CC3C[C@H](C1)CC([C@H](N)C(=O)N1C4CC4C[C@H]1C#N)(C3)C2
InChIInChI=1S/C31H39N5O3/c1-35(2)26(10-21-16-34-24-6-4-3-5-23(21)24)29(38)39-31-13-18-7-19(14-31)12-30(11-18,17-31)27(33)28(37)36-22(15-32)8-20-9-25(20)36/h3-6,16,18-20,22,25-27,34H,7-14,17,33H2,1-2H3/t18-,19?,20?,22-,25?,26?,27+,30?,31?/m0/s1
InChIKeyWSCAIUKCOSZZLL-RHSBWVOOSA-N
MW529.69 g/mol
LogP3.36
Rot. Bonds7

About [(7S)-3-[(1S)-1-amino-2-[(3S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl] 2-(dimethylamino)-3-(1H-indol-3-yl)propanoate

[(7S)-3-[(1S)-1-amino-2-[(3S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl] 2-(dimethylamino)-3-(1H-indol-3-yl)propanoate (PubChem CID 174716328) has the molecular formula C31H39N5O3 and a molecular weight of 529.69 g/mol. Its IUPAC name is [(7S)-3-[(1S)-1-amino-2-[(3S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl] 2-(dimethylamino)-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Name[(7S)-3-[(1S)-1-amino-2-[(3S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl] 2-(dimethylamino)-3-(1H-indol-3-yl)propanoate
PubChem CID174716328
Molecular FormulaC31H39N5O3
Molecular Weight529.69 g/mol
Exact Mass529.31
IUPAC Name[(7S)-3-[(1S)-1-amino-2-[(3S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl] 2-(dimethylamino)-3-(1H-indol-3-yl)propanoate
SMILESCN(C)C(Cc1c[nH]c2ccccc12)C(=O)OC12CC3C[C@H](C1)CC([C@H](N)C(=O)N1C4CC4C[C@H]1C#N)(C3)C2
InChIInChI=1S/C31H39N5O3/c1-35(2)26(10-21-16-34-24-6-4-3-5-23(21)24)29(38)39-31-13-18-7-19(14-31)12-30(11-18,17-31)27(33)28(37)36-22(15-32)8-20-9-25(20)36/h3-6,16,18-20,22,25-27,34H,7-14,17,33H2,1-2H3/t18-,19?,20?,22-,25?,26?,27+,30?,31?/m0/s1
InChIKeyWSCAIUKCOSZZLL-RHSBWVOOSA-N
XLogP3.36
TPSA115.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.69
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(7S)-3-[(1S)-1-amino-2-[(3S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl] 2-(dimethylamino)-3-(1H-indol-3-yl)propanoate 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

[(7S)-3-[(1S)-1-amino-2-[(3S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl] (2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoate
CID 174784227
[(7S)-3-[(1S)-1-amino-2-[(3S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl] 3-(1H-indol-3-yl)-2-(methylamino)propanoate
CID 175284515
[(7S)-3-[(1S)-1-amino-2-[(3S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl] 3-(4-hydroxyphenyl)-2-(methylamino)propanoate
CID 174716371
[3-[(1S)-1-amino-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl] (2R)-2,4-diamino-4-oxobutanoate
CID 76684654
[3-[(1S)-1-amino-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl] (2R)-2-amino-4-methylsulfanylbutanoate
CID 76684751
[3-[1-amino-2-(3-cyano-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]-1-adamantyl] 2-amino-4-methylsulfanylbutanoate
CID 123247658
[(7S)-3-[(1S)-1-amino-2-[(3S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl] 2-(methylamino)-3-sulfanylpropanoate
CID 174716330
2-[(7S)-3-[(1S)-1-amino-2-[(3S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl]-2-(dimethylamino)acetic acid
CID 174784163
(1R,3S,5R)-2-[2-amino-2-[(5S)-3-hydroxy-1-adamantyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 134694638
(1S,3S,5S)-2-[(2S)-2-amino-2-[(5S,7R)-3-hydroxy-1-adamantyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;dihydrate;hydrochloride
CID 56953550
(3,5-dimethylphenyl)methyl 2-(dimethylamino)-3-(1H-indol-3-yl)propanoate;hydrochloride
CID 19003144
(2S)-2-[amino(methoxy)amino]-3-(1H-indol-3-yl)propanoic acid
CID 88542339

Frequently Asked Questions

What is the IUPAC name of [(7S)-3-[(1S)-1-amino-2-[(3S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl] 2-(dimethylamino)-3-(1H-indol-3-yl)propanoate?
The IUPAC name of [(7S)-3-[(1S)-1-amino-2-[(3S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl] 2-(dimethylamino)-3-(1H-indol-3-yl)propanoate (CID 174716328) is [(7S)-3-[(1S)-1-amino-2-[(3S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl] 2-(dimethylamino)-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for [(7S)-3-[(1S)-1-amino-2-[(3S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl] 2-(dimethylamino)-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for [(7S)-3-[(1S)-1-amino-2-[(3S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl] 2-(dimethylamino)-3-(1H-indol-3-yl)propanoate is CN(C)C(Cc1c[nH]c2ccccc12)C(=O)OC12CC3C[C@H](C1)CC([C@H](N)C(=O)N1C4CC4C[C@H]1C#N)(C3)C2.
What is the InChIKey of [(7S)-3-[(1S)-1-amino-2-[(3S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl] 2-(dimethylamino)-3-(1H-indol-3-yl)propanoate?
The InChIKey is WSCAIUKCOSZZLL-RHSBWVOOSA-N. The full InChI is InChI=1S/C31H39N5O3/c1-35(2)26(10-21-16-34-24-6-4-3-5-23(21)24)29(38)39-31-13-18-7-19(14-31)12-30(11-18,17-31)27(33)28(37)36-22(15-32)8-20-9-25(20)36/h3-6,16,18-20,22,25-27,34H,7-14,17,33H2,1-2H3/t18-,19?,20?,22-,25?,26?,27+,30?,31?/m0/s1.
What are the key properties of [(7S)-3-[(1S)-1-amino-2-[(3S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl] 2-(dimethylamino)-3-(1H-indol-3-yl)propanoate?
[(7S)-3-[(1S)-1-amino-2-[(3S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl] 2-(dimethylamino)-3-(1H-indol-3-yl)propanoate has a molecular weight of 529.69 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S)-3-[(1S)-1-amino-2-[(3S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl] 2-(dimethylamino)-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 174716328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).