(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]propanoic acid

C26H35N3O7 — CID 68801617

IUPAC(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]propanoic acid
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)N(C(=O)OC(C)(C)C)[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C26H35N3O7/c1-25(2,3)35-23(33)28-13-9-12-19(28)21(30)29(24(34)36-26(4,5)6)20(22(31)32)14-16-15-27-18-11-8-7-10-17(16)18/h7-8,10-11,15,19-20,27H,9,12-14H2,1-6H3,(H,31,32)/t19-,20+/m1/s1
InChIKeyIBJGLOLBJWEKPF-UXHICEINSA-N
MW501.58 g/mol
LogP4.33
Rot. Bonds5

About (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]propanoic acid

(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]propanoic acid (PubChem CID 68801617) has the molecular formula C26H35N3O7 and a molecular weight of 501.58 g/mol. Its IUPAC name is (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]propanoic acid
PubChem CID68801617
Molecular FormulaC26H35N3O7
Molecular Weight501.58 g/mol
Exact Mass501.25
IUPAC Name(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]propanoic acid
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)N(C(=O)OC(C)(C)C)[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C26H35N3O7/c1-25(2,3)35-23(33)28-13-9-12-19(28)21(30)29(24(34)36-26(4,5)6)20(22(31)32)14-16-15-27-18-11-8-7-10-17(16)18/h7-8,10-11,15,19-20,27H,9,12-14H2,1-6H3,(H,31,32)/t19-,20+/m1/s1
InChIKeyIBJGLOLBJWEKPF-UXHICEINSA-N
XLogP4.33
TPSA129.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.58
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 175089869
(2R)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]propanoic acid
CID 175093928
tert-butyl (2S)-2-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 101439832
tert-butyl (2R)-2-[2-(1H-indol-3-yl)ethylcarbamoyl]pyrrolidine-1-carboxylate
CID 36769023
(2S)-2-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 141473656
(2S)-3-(1H-indol-3-yl)-2-[indol-1-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 69269461
3-(1H-indol-3-yl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]propanoic acid
CID 4912149
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylmethoxypropanoyl]pyrrolidine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoic acid
CID 22817146
2-[di(propanoyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 11845681
tert-butyl (2R)-2-[ethyl(1H-indol-3-yl)amino]piperidine-1-carboxylate
CID 175261649
benzyl (2S)-2-(2,2-dimethylpropanoyl)pyrrolidine-1-carboxylate;benzyl N-[(2S)-1-(1H-indol-3-yl)-4,4-dimethyl-3-oxopentan-2-yl]carbamate;tert-butyl N-[(1R)-3,3-dimethyl-2-oxo-1-phenylbutyl]carbamate;tert-butyl N-[(2R)-4,4-dimethyl-3-oxo-1-phenylpentan-2-yl]carbamate;tert-butyl (2S)-2-(2,2-dimethylpropanoyl)pyrrolidine-1-carboxylate;tert-butyl N-[(2S)-1-(1H-indol-3-yl)-4,4-dimethyl-3-oxopentan-2-yl]carbamate
CID 160569851
tert-butyl (2S)-2-[benzyl(propan-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 110677872

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]propanoic acid (CID 68801617) is (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]propanoic acid is CC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)N(C(=O)OC(C)(C)C)[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]propanoic acid?
The InChIKey is IBJGLOLBJWEKPF-UXHICEINSA-N. The full InChI is InChI=1S/C26H35N3O7/c1-25(2,3)35-23(33)28-13-9-12-19(28)21(30)29(24(34)36-26(4,5)6)20(22(31)32)14-16-15-27-18-11-8-7-10-17(16)18/h7-8,10-11,15,19-20,27H,9,12-14H2,1-6H3,(H,31,32)/t19-,20+/m1/s1.
What are the key properties of (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]propanoic acid?
(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]propanoic acid has a molecular weight of 501.58 g/mol, XLogP of 4.33, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 68801617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).