tert-butyl 3-[(2R)-2-[(2S)-2-[2-(6-cyano-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]piperidine-1-carboxylate

C33H45N5O4 — CID 70107256

IUPACtert-butyl 3-[(2R)-2-[(2S)-2-[2-(6-cyano-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]piperidine-1-carboxylate
SMILESCCn1c(CC[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)C2CCCN(C(=O)OC(C)(C)C)C2)cc2ccc(C#N)cc21
InChIInChI=1S/C33H45N5O4/c1-5-36-27(20-24-13-12-23(21-34)19-29(24)36)15-14-26-10-7-17-37(26)31(40)28-11-8-18-38(28)30(39)25-9-6-16-35(22-25)32(41)42-33(2,3)4/h12-13,19-20,25-26,28H,5-11,14-18,22H2,1-4H3/t25?,26-,28+/m0/s1
InChIKeyQDSRUGGUDGVHNY-ZLEDJERYSA-N
MW575.75 g/mol
LogP5.09
Rot. Bonds6

About tert-butyl 3-[(2R)-2-[(2S)-2-[2-(6-cyano-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]piperidine-1-carboxylate

tert-butyl 3-[(2R)-2-[(2S)-2-[2-(6-cyano-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]piperidine-1-carboxylate (PubChem CID 70107256) has the molecular formula C33H45N5O4 and a molecular weight of 575.75 g/mol. Its IUPAC name is tert-butyl 3-[(2R)-2-[(2S)-2-[2-(6-cyano-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(2R)-2-[(2S)-2-[2-(6-cyano-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]piperidine-1-carboxylate
PubChem CID70107256
Molecular FormulaC33H45N5O4
Molecular Weight575.75 g/mol
Exact Mass575.35
IUPAC Nametert-butyl 3-[(2R)-2-[(2S)-2-[2-(6-cyano-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]piperidine-1-carboxylate
SMILESCCn1c(CC[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)C2CCCN(C(=O)OC(C)(C)C)C2)cc2ccc(C#N)cc21
InChIInChI=1S/C33H45N5O4/c1-5-36-27(20-24-13-12-23(21-34)19-29(24)36)15-14-26-10-7-17-37(26)31(40)28-11-8-18-38(28)30(39)25-9-6-16-35(22-25)32(41)42-33(2,3)4/h12-13,19-20,25-26,28H,5-11,14-18,22H2,1-4H3/t25?,26-,28+/m0/s1
InChIKeyQDSRUGGUDGVHNY-ZLEDJERYSA-N
XLogP5.09
TPSA98.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.75
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[2-[(2R)-2-[(2S)-2-[2-(6-cyano-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-oxoethyl]-N-methylcarbamate
CID 20640468
ethyl 2-[2-[(2S)-2-[2-(6-cyano-1-ethylindol-2-yl)ethyl]piperidine-1-carbonyl]piperidin-1-yl]acetate
CID 70110063
2-[2-[(2S)-1-(2-cyclopentylacetyl)pyrrolidin-2-yl]ethyl]-1-ethylindole-6-carbonitrile
CID 20640434
ethyl 2-[(2R)-2-[(2S)-2-[2-(6-cyano-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]hexanoate
CID 70108452
butyl (2S)-2-[2-(6-cyano-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carboxylate
CID 142674548
2-[2-[1-(2-cyclopentyl-2-phenylacetyl)pyrrolidin-2-yl]ethyl]-1-ethylindole-6-carbonitrile
CID 70108714
2-[1-[2-[2-(6-cyano-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]-4-methoxypyrrolidin-2-yl]butanoic acid
CID 70109387
ethyl 2-[(2R,4R)-1-[(2S)-2-[2-(6-cyano-1-ethylindol-2-yl)ethyl]piperidine-1-carbonyl]-4-methoxypyrrolidin-2-yl]acetate
CID 70106527
tert-butyl (2R)-2-[(2S)-2-[(4-cyanophenyl)methoxymethyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 142630161
tert-butyl 2-[2-[2-[6-cyano-2-(2-ethoxy-2-oxoethyl)indol-2-yl]ethyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 21251432
tert-butyl (3R)-3-[(4-cyanophenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 94044438
tert-butyl (3S)-3-[4-[2-[6-cyano-1-(2-ethoxy-2-oxoethyl)indol-2-yl]ethyl]phenoxy]pyrrolidine-1-carboxylate
CID 57010292

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2R)-2-[(2S)-2-[2-(6-cyano-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(2R)-2-[(2S)-2-[2-(6-cyano-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]piperidine-1-carboxylate (CID 70107256) is tert-butyl 3-[(2R)-2-[(2S)-2-[2-(6-cyano-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(2R)-2-[(2S)-2-[2-(6-cyano-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(2R)-2-[(2S)-2-[2-(6-cyano-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]piperidine-1-carboxylate is CCn1c(CC[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)C2CCCN(C(=O)OC(C)(C)C)C2)cc2ccc(C#N)cc21.
What is the InChIKey of tert-butyl 3-[(2R)-2-[(2S)-2-[2-(6-cyano-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]piperidine-1-carboxylate?
The InChIKey is QDSRUGGUDGVHNY-ZLEDJERYSA-N. The full InChI is InChI=1S/C33H45N5O4/c1-5-36-27(20-24-13-12-23(21-34)19-29(24)36)15-14-26-10-7-17-37(26)31(40)28-11-8-18-38(28)30(39)25-9-6-16-35(22-25)32(41)42-33(2,3)4/h12-13,19-20,25-26,28H,5-11,14-18,22H2,1-4H3/t25?,26-,28+/m0/s1.
What are the key properties of tert-butyl 3-[(2R)-2-[(2S)-2-[2-(6-cyano-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]piperidine-1-carboxylate?
tert-butyl 3-[(2R)-2-[(2S)-2-[2-(6-cyano-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]piperidine-1-carboxylate has a molecular weight of 575.75 g/mol, XLogP of 5.09, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2R)-2-[(2S)-2-[2-(6-cyano-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]piperidine-1-carboxylate is sourced from PubChem (CID 70107256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).