tert-butyl N-[(2R)-1-(dipentylamino)-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoic acid

C34H55N3O7S2 — CID 67871332

IUPACtert-butyl N-[(2R)-1-(dipentylamino)-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1cccs1)C(=O)O.CCCCCN(CCCCC)C(=O)[C@@H](Cc1cccs1)NC(=O)OC(C)(C)C
InChIInChI=1S/C22H38N2O3S.C12H17NO4S/c1-6-8-10-14-24(15-11-9-7-2)20(25)19(17-18-13-12-16-28-18)23-21(26)27-22(3,4)5;1-12(2,3)17-11(16)13-9(10(14)15)7-8-5-4-6-18-8/h12-13,16,19H,6-11,14-15,17H2,1-5H3,(H,23,26);4-6,9H,7H2,1-3H3,(H,13,16)(H,14,15)/t19-;9-/m10/s1
InChIKeyPFJZLFCZMLKQNX-GFJQESRJSA-N
MW681.96 g/mol
LogP7.66
Rot. Bonds16

About tert-butyl N-[(2R)-1-(dipentylamino)-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoic acid

tert-butyl N-[(2R)-1-(dipentylamino)-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoic acid (PubChem CID 67871332) has the molecular formula C34H55N3O7S2 and a molecular weight of 681.96 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-(dipentylamino)-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoic acid.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-(dipentylamino)-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoic acid
PubChem CID67871332
Molecular FormulaC34H55N3O7S2
Molecular Weight681.96 g/mol
Exact Mass681.35
IUPAC Nametert-butyl N-[(2R)-1-(dipentylamino)-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1cccs1)C(=O)O.CCCCCN(CCCCC)C(=O)[C@@H](Cc1cccs1)NC(=O)OC(C)(C)C
InChIInChI=1S/C22H38N2O3S.C12H17NO4S/c1-6-8-10-14-24(15-11-9-7-2)20(25)19(17-18-13-12-16-28-18)23-21(26)27-22(3,4)5;1-12(2,3)17-11(16)13-9(10(14)15)7-8-5-4-6-18-8/h12-13,16,19H,6-11,14-15,17H2,1-5H3,(H,23,26);4-6,9H,7H2,1-3H3,(H,13,16)(H,14,15)/t19-;9-/m10/s1
InChIKeyPFJZLFCZMLKQNX-GFJQESRJSA-N
XLogP7.66
TPSA134.27 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.96
LogP ≤ 57.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(2R)-1-(dipentylamino)-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoic acid with MolForge

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Related Compounds

tert-butyl N-[(2R)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxohexan-2-yl]carbamate
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CID 138483385
[(5S)-6-[butyl(thiophen-2-ylmethyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamic acid
CID 118113494
2-(butoxycarbonylamino)-3-thiophen-2-ylpropanoic acid
CID 67418282
chloromethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoate
CID 165439016
tert-butyl N-(1-chloro-2-thiophen-2-ylethyl)carbamate
CID 70494675
benzyl-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-[pyridin-4-ylmethyl(thiophen-2-ylmethyl)amino]hexyl]carbamic acid
CID 175290779
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(thiophen-2-ylmethoxy)phenyl]propanoic acid
CID 170881667
benzyl-[6-[butyl(thiophen-2-ylmethyl)carbamoyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamic acid
CID 175290735
(2R)-3-(2-butoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 70930710
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-octadecoxyphenyl)propanoic acid
CID 10554304
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-(dipentylamino)-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoic acid?
The IUPAC name of tert-butyl N-[(2R)-1-(dipentylamino)-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoic acid (CID 67871332) is tert-butyl N-[(2R)-1-(dipentylamino)-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoic acid.
What is the SMILES notation for tert-butyl N-[(2R)-1-(dipentylamino)-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoic acid?
The canonical SMILES for tert-butyl N-[(2R)-1-(dipentylamino)-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoic acid is CC(C)(C)OC(=O)N[C@@H](Cc1cccs1)C(=O)O.CCCCCN(CCCCC)C(=O)[C@@H](Cc1cccs1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2R)-1-(dipentylamino)-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoic acid?
The InChIKey is PFJZLFCZMLKQNX-GFJQESRJSA-N. The full InChI is InChI=1S/C22H38N2O3S.C12H17NO4S/c1-6-8-10-14-24(15-11-9-7-2)20(25)19(17-18-13-12-16-28-18)23-21(26)27-22(3,4)5;1-12(2,3)17-11(16)13-9(10(14)15)7-8-5-4-6-18-8/h12-13,16,19H,6-11,14-15,17H2,1-5H3,(H,23,26);4-6,9H,7H2,1-3H3,(H,13,16)(H,14,15)/t19-;9-/m10/s1.
What are the key properties of tert-butyl N-[(2R)-1-(dipentylamino)-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoic acid?
tert-butyl N-[(2R)-1-(dipentylamino)-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoic acid has a molecular weight of 681.96 g/mol, XLogP of 7.66, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-(dipentylamino)-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoic acid is sourced from PubChem (CID 67871332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).