tert-butyl (2S)-2-[1-[(2S)-2-(2-butoxycarbonylpyrrolidine-1-carbonyl)pyrrolidin-1-yl]-2-oxo-2-(propan-2-ylamino)ethyl]pyrrolidine-1-carboxylate

C28H48N4O6 — CID 129134163

IUPACtert-butyl (2S)-2-[1-[(2S)-2-(2-butoxycarbonylpyrrolidine-1-carbonyl)pyrrolidin-1-yl]-2-oxo-2-(propan-2-ylamino)ethyl]pyrrolidine-1-carboxylate
SMILESCCCCOC(=O)C1CCCN1C(=O)[C@@H]1CCCN1C(C(=O)NC(C)C)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C28H48N4O6/c1-7-8-18-37-26(35)22-14-11-16-31(22)25(34)21-13-10-15-30(21)23(24(33)29-19(2)3)20-12-9-17-32(20)27(36)38-28(4,5)6/h19-23H,7-18H2,1-6H3,(H,29,33)/t20-,21-,22?,23?/m0/s1
InChIKeyMFKFMIFJCVXXPU-SIYKVTCMSA-N
MW536.71 g/mol
LogP3.08
Rot. Bonds9

About tert-butyl (2S)-2-[1-[(2S)-2-(2-butoxycarbonylpyrrolidine-1-carbonyl)pyrrolidin-1-yl]-2-oxo-2-(propan-2-ylamino)ethyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[1-[(2S)-2-(2-butoxycarbonylpyrrolidine-1-carbonyl)pyrrolidin-1-yl]-2-oxo-2-(propan-2-ylamino)ethyl]pyrrolidine-1-carboxylate (PubChem CID 129134163) has the molecular formula C28H48N4O6 and a molecular weight of 536.71 g/mol. Its IUPAC name is tert-butyl (2S)-2-[1-[(2S)-2-(2-butoxycarbonylpyrrolidine-1-carbonyl)pyrrolidin-1-yl]-2-oxo-2-(propan-2-ylamino)ethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[1-[(2S)-2-(2-butoxycarbonylpyrrolidine-1-carbonyl)pyrrolidin-1-yl]-2-oxo-2-(propan-2-ylamino)ethyl]pyrrolidine-1-carboxylate
PubChem CID129134163
Molecular FormulaC28H48N4O6
Molecular Weight536.71 g/mol
Exact Mass536.36
IUPAC Nametert-butyl (2S)-2-[1-[(2S)-2-(2-butoxycarbonylpyrrolidine-1-carbonyl)pyrrolidin-1-yl]-2-oxo-2-(propan-2-ylamino)ethyl]pyrrolidine-1-carboxylate
SMILESCCCCOC(=O)C1CCCN1C(=O)[C@@H]1CCCN1C(C(=O)NC(C)C)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C28H48N4O6/c1-7-8-18-37-26(35)22-14-11-16-31(22)25(34)21-13-10-15-30(21)23(24(33)29-19(2)3)20-12-9-17-32(20)27(36)38-28(4,5)6/h19-23H,7-18H2,1-6H3,(H,29,33)/t20-,21-,22?,23?/m0/s1
InChIKeyMFKFMIFJCVXXPU-SIYKVTCMSA-N
XLogP3.08
TPSA108.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.71
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl (2S)-2-[1-[(2S)-2-(2-butoxycarbonylpyrrolidine-1-carbonyl)pyrrolidin-1-yl]-2-oxo-2-(propan-2-ylamino)ethyl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

2-O-butyl 1-O-tert-butyl (2R)-piperidine-1,2-dicarboxylate
CID 67523029
2-O-(3-bromopropyl) 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate
CID 21099364
butyl (2S)-1-acetylpyrrolidine-2-carboxylate
CID 58391424
butyl (2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate
CID 118516527
CID 155769942
CID 155769942
1-O-tert-butyl 2-O-(4-nitrooxybutyl) pyrrolidine-1,2-dicarboxylate
CID 59287822
1-O-tert-butyl 2-O-(4-nitrooxybutyl) (2S)-pyrrolidine-1,2-dicarboxylate
CID 21099367
2-O-(3-bromopropyl) 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;sulfane
CID 161425758
1-O-butyl 2-O-dodecyl pyrrolidine-1,2-dicarboxylate
CID 6424636
tert-butyl 2-butoxypyrrolidine-1-carboxylate
CID 90863874
2-O-dodecyl 1-O-(2-methylpropyl) pyrrolidine-1,2-dicarboxylate
CID 6424623
1-O-(2-methylpropyl) 2-O-octadecyl (2S)-pyrrolidine-1,2-dicarboxylate
CID 20837289

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[1-[(2S)-2-(2-butoxycarbonylpyrrolidine-1-carbonyl)pyrrolidin-1-yl]-2-oxo-2-(propan-2-ylamino)ethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[1-[(2S)-2-(2-butoxycarbonylpyrrolidine-1-carbonyl)pyrrolidin-1-yl]-2-oxo-2-(propan-2-ylamino)ethyl]pyrrolidine-1-carboxylate (CID 129134163) is tert-butyl (2S)-2-[1-[(2S)-2-(2-butoxycarbonylpyrrolidine-1-carbonyl)pyrrolidin-1-yl]-2-oxo-2-(propan-2-ylamino)ethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[1-[(2S)-2-(2-butoxycarbonylpyrrolidine-1-carbonyl)pyrrolidin-1-yl]-2-oxo-2-(propan-2-ylamino)ethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[1-[(2S)-2-(2-butoxycarbonylpyrrolidine-1-carbonyl)pyrrolidin-1-yl]-2-oxo-2-(propan-2-ylamino)ethyl]pyrrolidine-1-carboxylate is CCCCOC(=O)C1CCCN1C(=O)[C@@H]1CCCN1C(C(=O)NC(C)C)[C@@H]1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[1-[(2S)-2-(2-butoxycarbonylpyrrolidine-1-carbonyl)pyrrolidin-1-yl]-2-oxo-2-(propan-2-ylamino)ethyl]pyrrolidine-1-carboxylate?
The InChIKey is MFKFMIFJCVXXPU-SIYKVTCMSA-N. The full InChI is InChI=1S/C28H48N4O6/c1-7-8-18-37-26(35)22-14-11-16-31(22)25(34)21-13-10-15-30(21)23(24(33)29-19(2)3)20-12-9-17-32(20)27(36)38-28(4,5)6/h19-23H,7-18H2,1-6H3,(H,29,33)/t20-,21-,22?,23?/m0/s1.
What are the key properties of tert-butyl (2S)-2-[1-[(2S)-2-(2-butoxycarbonylpyrrolidine-1-carbonyl)pyrrolidin-1-yl]-2-oxo-2-(propan-2-ylamino)ethyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[1-[(2S)-2-(2-butoxycarbonylpyrrolidine-1-carbonyl)pyrrolidin-1-yl]-2-oxo-2-(propan-2-ylamino)ethyl]pyrrolidine-1-carboxylate has a molecular weight of 536.71 g/mol, XLogP of 3.08, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[1-[(2S)-2-(2-butoxycarbonylpyrrolidine-1-carbonyl)pyrrolidin-1-yl]-2-oxo-2-(propan-2-ylamino)ethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 129134163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).