tert-butyl N-[10-oxo-10-[2-[2-[2-(pent-4-ynoylamino)ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]decyl]carbamate

C28H40N4O4S2 — CID 167591933

IUPACtert-butyl N-[10-oxo-10-[2-[2-[2-(pent-4-ynoylamino)ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]decyl]carbamate
SMILESC#CCCC(=O)NCCc1nc(-c2nc(C(=O)CCCCCCCCCNC(=O)OC(C)(C)C)cs2)cs1
InChIInChI=1S/C28H40N4O4S2/c1-5-6-15-24(34)29-18-16-25-31-22(20-37-25)26-32-21(19-38-26)23(33)14-12-10-8-7-9-11-13-17-30-27(35)36-28(2,3)4/h1,19-20H,6-18H2,2-4H3,(H,29,34)(H,30,35)
InChIKeyZSPRCAMUWXVHQK-UHFFFAOYSA-N
MW560.79 g/mol
LogP6.17
Rot. Bonds17

About tert-butyl N-[10-oxo-10-[2-[2-[2-(pent-4-ynoylamino)ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]decyl]carbamate

tert-butyl N-[10-oxo-10-[2-[2-[2-(pent-4-ynoylamino)ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]decyl]carbamate (PubChem CID 167591933) has the molecular formula C28H40N4O4S2 and a molecular weight of 560.79 g/mol. Its IUPAC name is tert-butyl N-[10-oxo-10-[2-[2-[2-(pent-4-ynoylamino)ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]decyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[10-oxo-10-[2-[2-[2-(pent-4-ynoylamino)ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]decyl]carbamate
PubChem CID167591933
Molecular FormulaC28H40N4O4S2
Molecular Weight560.79 g/mol
Exact Mass560.25
IUPAC Nametert-butyl N-[10-oxo-10-[2-[2-[2-(pent-4-ynoylamino)ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]decyl]carbamate
SMILESC#CCCC(=O)NCCc1nc(-c2nc(C(=O)CCCCCCCCCNC(=O)OC(C)(C)C)cs2)cs1
InChIInChI=1S/C28H40N4O4S2/c1-5-6-15-24(34)29-18-16-25-31-22(20-37-25)26-32-21(19-38-26)23(33)14-12-10-8-7-9-11-13-17-30-27(35)36-28(2,3)4/h1,19-20H,6-18H2,2-4H3,(H,29,34)(H,30,35)
InChIKeyZSPRCAMUWXVHQK-UHFFFAOYSA-N
XLogP6.17
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.79
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

US9216962, Cfh470
CID 71468930
US9216962, Cfh484
CID 71469043
N-[3-(4-aminobutylamino)propyl]-2-[2-[2-(hept-6-ynoylamino)ethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide
CID 172444536
tert-butyl N-[2-[[2-[2-[4-[4-(3-methylsulfanylpropylcarbamoyl)thiazol-2-yl]-3H-thiazol-1-ium-2-yl]ethylamino]-2-oxo-ethyl]amino]-2-oxo-ethyl]carbamate
CID 495469
tert-butyl N-[2-[[2-[[2-[2-[4-[4-(3-methylsulfanylpropylcarbamoyl)thiazol-2-yl]-3H-thiazol-1-ium-2-yl]ethylamino]-2-oxo-ethyl]amino]-2-oxo-ethyl]amino]-2-oxo-ethyl]carbamate
CID 495473
tert-butyl N-[[4-[4-(8-hydroxy-7-oxooctanoyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]carbamate
CID 147558749
tert-butyl N-[[4-[4-(10-hydroxy-9-oxodecanoyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]carbamate
CID 148060605
4-[(2-Methylpropan-2-yl)oxycarbonylamino]butyl-[3-[[2-[2-[2-(pent-4-ynoylamino)ethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl]carbamic acid
CID 156211240
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 156211243
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
tert-butyl N-[[4-[4-[8-(hydroxyamino)-8-oxooctanoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]carbamate
CID 159195964
tert-butyl N-[4-[[2-[2-[2-(pent-4-ynoylamino)ethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]butyl]carbamate
CID 167252028

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[10-oxo-10-[2-[2-[2-(pent-4-ynoylamino)ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]decyl]carbamate?
The IUPAC name of tert-butyl N-[10-oxo-10-[2-[2-[2-(pent-4-ynoylamino)ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]decyl]carbamate (CID 167591933) is tert-butyl N-[10-oxo-10-[2-[2-[2-(pent-4-ynoylamino)ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]decyl]carbamate.
What is the SMILES notation for tert-butyl N-[10-oxo-10-[2-[2-[2-(pent-4-ynoylamino)ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]decyl]carbamate?
The canonical SMILES for tert-butyl N-[10-oxo-10-[2-[2-[2-(pent-4-ynoylamino)ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]decyl]carbamate is C#CCCC(=O)NCCc1nc(-c2nc(C(=O)CCCCCCCCCNC(=O)OC(C)(C)C)cs2)cs1.
What is the InChIKey of tert-butyl N-[10-oxo-10-[2-[2-[2-(pent-4-ynoylamino)ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]decyl]carbamate?
The InChIKey is ZSPRCAMUWXVHQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N4O4S2/c1-5-6-15-24(34)29-18-16-25-31-22(20-37-25)26-32-21(19-38-26)23(33)14-12-10-8-7-9-11-13-17-30-27(35)36-28(2,3)4/h1,19-20H,6-18H2,2-4H3,(H,29,34)(H,30,35).
What are the key properties of tert-butyl N-[10-oxo-10-[2-[2-[2-(pent-4-ynoylamino)ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]decyl]carbamate?
tert-butyl N-[10-oxo-10-[2-[2-[2-(pent-4-ynoylamino)ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]decyl]carbamate has a molecular weight of 560.79 g/mol, XLogP of 6.17, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[10-oxo-10-[2-[2-[2-(pent-4-ynoylamino)ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]decyl]carbamate is sourced from PubChem (CID 167591933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).