tert-butyl N-(3-aminopropyl)-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]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

C45H75N7O8S2 — CID 167591932

IUPACtert-butyl N-(3-aminopropyl)-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]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
SMILESC#CCCC(=O)NCCc1nc(-c2nc(C(=O)CCCCCCCCCNC(=O)OC(C)(C)C)cs2)cs1.CC(C)(C)OC(=O)NCCCCN(CCCN)C(=O)OC(C)(C)C
InChIInChI=1S/C28H40N4O4S2.C17H35N3O4/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;1-16(2,3)23-14(21)19-11-7-8-12-20(13-9-10-18)15(22)24-17(4,5)6/h1,19-20H,6-18H2,2-4H3,(H,29,34)(H,30,35);7-13,18H2,1-6H3,(H,19,21)
InChIKeyINWIHAIMMPFHOL-UHFFFAOYSA-N
MW906.27 g/mol
LogP9.04
Rot. Bonds25

About tert-butyl N-(3-aminopropyl)-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]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

tert-butyl N-(3-aminopropyl)-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]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 167591932) has the molecular formula C45H75N7O8S2 and a molecular weight of 906.27 g/mol. Its IUPAC name is tert-butyl N-(3-aminopropyl)-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]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.

Molecular Properties

Compound Nametert-butyl N-(3-aminopropyl)-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]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 CID167591932
Molecular FormulaC45H75N7O8S2
Molecular Weight906.27 g/mol
Exact Mass905.51
IUPAC Nametert-butyl N-(3-aminopropyl)-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]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
SMILESC#CCCC(=O)NCCc1nc(-c2nc(C(=O)CCCCCCCCCNC(=O)OC(C)(C)C)cs2)cs1.CC(C)(C)OC(=O)NCCCCN(CCCN)C(=O)OC(C)(C)C
InChIInChI=1S/C28H40N4O4S2.C17H35N3O4/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;1-16(2,3)23-14(21)19-11-7-8-12-20(13-9-10-18)15(22)24-17(4,5)6/h1,19-20H,6-18H2,2-4H3,(H,29,34)(H,30,35);7-13,18H2,1-6H3,(H,19,21)
InChIKeyINWIHAIMMPFHOL-UHFFFAOYSA-N
XLogP9.04
TPSA204.17 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds25
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500906.27
LogP ≤ 59.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

US9216962, Cfh484
CID 71469043
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
tert-butyl N-(4-aminobutyl)carbamate;tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[6-oxo-6-[2-[2-[2-(pent-4-ynoylamino)ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]hexyl]carbamimidoyl]carbamate;tert-butyl N-[6-oxo-6-[2-[2-[2-(pent-4-ynoylamino)ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]hexyl]carbamate
CID 167710261
tert-butyl (2S,5Z)-2-methyl-5-[2-[[1-[5-[4-[4-[7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]-3-oxopentanoyl]cyclopropyl]amino]-2-oxoethylidene]pyrrolidine-1-carboxylate
CID 157659858
tert-butyl N-[[4-[4-(8-oxononanoyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]carbamate
CID 159538294
tert-butyl N-[[4-[4-(7-oxononanoyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]carbamate
CID 159538295
tert-butyl N-[[4-[4-(9-oxoundecanoyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]carbamate
CID 159538296
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-aminopropyl)-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]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?
The IUPAC name of tert-butyl N-(3-aminopropyl)-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]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 (CID 167591932) is tert-butyl N-(3-aminopropyl)-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]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.
What is the SMILES notation for tert-butyl N-(3-aminopropyl)-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]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?
The canonical SMILES for tert-butyl N-(3-aminopropyl)-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]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 is C#CCCC(=O)NCCc1nc(-c2nc(C(=O)CCCCCCCCCNC(=O)OC(C)(C)C)cs2)cs1.CC(C)(C)OC(=O)NCCCCN(CCCN)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(3-aminopropyl)-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]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?
The InChIKey is INWIHAIMMPFHOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N4O4S2.C17H35N3O4/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;1-16(2,3)23-14(21)19-11-7-8-12-20(13-9-10-18)15(22)24-17(4,5)6/h1,19-20H,6-18H2,2-4H3,(H,29,34)(H,30,35);7-13,18H2,1-6H3,(H,19,21).
What are the key properties of tert-butyl N-(3-aminopropyl)-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]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?
tert-butyl N-(3-aminopropyl)-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]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 906.27 g/mol, XLogP of 9.04, 25 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-aminopropyl)-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]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 is sourced from PubChem (CID 167591932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).