tert-butyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-N-[3-[[2-[2-[2-(pent-4-ynoylamino)ethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl]carbamate

C31H46N6O6S2 — CID 156716360

IUPACtert-butyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-N-[3-[[2-[2-[2-(pent-4-ynoylamino)ethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl]carbamate
SMILESC#CCCC(=O)NCCc1nc(-c2nc(C(=O)NCCCN(CCCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cs2)cs1
InChIInChI=1S/C31H46N6O6S2/c1-8-9-13-24(38)32-17-14-25-35-23(21-44-25)27-36-22(20-45-27)26(39)33-16-12-19-37(29(41)43-31(5,6)7)18-11-10-15-34-28(40)42-30(2,3)4/h1,20-21H,9-19H2,2-7H3,(H,32,38)(H,33,39)(H,34,40)
InChIKeyDKIGJUHSAPQIQX-UHFFFAOYSA-N
MW662.88 g/mol
LogP5.00
Rot. Bonds16

About tert-butyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-N-[3-[[2-[2-[2-(pent-4-ynoylamino)ethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl]carbamate

tert-butyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-N-[3-[[2-[2-[2-(pent-4-ynoylamino)ethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl]carbamate (PubChem CID 156716360) has the molecular formula C31H46N6O6S2 and a molecular weight of 662.88 g/mol. Its IUPAC name is tert-butyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-N-[3-[[2-[2-[2-(pent-4-ynoylamino)ethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-N-[3-[[2-[2-[2-(pent-4-ynoylamino)ethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl]carbamate
PubChem CID156716360
Molecular FormulaC31H46N6O6S2
Molecular Weight662.88 g/mol
Exact Mass662.29
IUPAC Nametert-butyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-N-[3-[[2-[2-[2-(pent-4-ynoylamino)ethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl]carbamate
SMILESC#CCCC(=O)NCCc1nc(-c2nc(C(=O)NCCCN(CCCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cs2)cs1
InChIInChI=1S/C31H46N6O6S2/c1-8-9-13-24(38)32-17-14-25-35-23(21-44-25)27-36-22(20-45-27)26(39)33-16-12-19-37(29(41)43-31(5,6)7)18-11-10-15-34-28(40)42-30(2,3)4/h1,20-21H,9-19H2,2-7H3,(H,32,38)(H,33,39)(H,34,40)
InChIKeyDKIGJUHSAPQIQX-UHFFFAOYSA-N
XLogP5.00
TPSA151.85 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.88
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-N-[3-[[2-[2-[2-(pent-4-ynoylamino)ethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-N-[3-[[2-[2-[2-(pent-4-ynoylamino)ethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl]carbamate (CID 156716360) is tert-butyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-N-[3-[[2-[2-[2-(pent-4-ynoylamino)ethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-N-[3-[[2-[2-[2-(pent-4-ynoylamino)ethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-N-[3-[[2-[2-[2-(pent-4-ynoylamino)ethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl]carbamate is C#CCCC(=O)NCCc1nc(-c2nc(C(=O)NCCCN(CCCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cs2)cs1.
What is the InChIKey of tert-butyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-N-[3-[[2-[2-[2-(pent-4-ynoylamino)ethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl]carbamate?
The InChIKey is DKIGJUHSAPQIQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46N6O6S2/c1-8-9-13-24(38)32-17-14-25-35-23(21-44-25)27-36-22(20-45-27)26(39)33-16-12-19-37(29(41)43-31(5,6)7)18-11-10-15-34-28(40)42-30(2,3)4/h1,20-21H,9-19H2,2-7H3,(H,32,38)(H,33,39)(H,34,40).
What are the key properties of tert-butyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-N-[3-[[2-[2-[2-(pent-4-ynoylamino)ethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl]carbamate?
tert-butyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-N-[3-[[2-[2-[2-(pent-4-ynoylamino)ethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl]carbamate has a molecular weight of 662.88 g/mol, XLogP of 5.00, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-N-[3-[[2-[2-[2-(pent-4-ynoylamino)ethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl]carbamate is sourced from PubChem (CID 156716360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).