tert-butyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-[4-[[4-[11,20,29-tris[4-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]butylcarbamoyl]phenyl]-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaen-2-yl]benzoyl]amino]butyl]amino]butyl]carbamate

C180H266N24O28 — CID 46225830

IUPACtert-butyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-[4-[[4-[11,20,29-tris[4-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]butylcarbamoyl]phenyl]-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaen-2-yl]benzoyl]amino]butyl]amino]butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCN(CCCCNC(=O)c1ccc(-c2c3nc(c(-c4ccc(C(=O)NCCCCN(CCCCN(CCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CCCNC(=O)OC(C)(C)C)cc4)c4[nH]c(c(-c5ccc(C(=O)NCCCCN(CCCCN(CCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CCCNC(=O)OC(C)(C)C)cc5)c5nc(c(-c6ccc(C(=O)NCCCCN(CCCCN(CCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CCCNC(=O)OC(C)(C)C)cc6)c6[nH]c2c2ccccc62)-c2ccccc2-5)c2ccccc42)-c2ccccc2-3)cc1)CCCCN(CCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C180H266N24O28/c1-169(2,3)221-157(209)185-97-61-113-197(109-53-57-117-201(165(217)229-177(25,26)27)121-65-101-189-161(213)225-173(13,14)15)105-49-45-93-181-153(205)129-85-77-125(78-86-129)141-145-133-69-37-39-71-135(133)147(193-145)142(126-79-87-130(88-80-126)154(206)182-94-46-50-106-198(114-62-98-186-158(210)222-170(4,5)6)110-54-58-118-202(166(218)230-178(28,29)30)122-66-102-190-162(214)226-174(16,17)18)149-137-73-41-43-75-139(137)151(195-149)144(128-83-91-132(92-84-128)156(208)184-96-48-52-108-200(116-64-100-188-160(212)224-172(10,11)12)112-56-60-120-204(168(220)232-180(34,35)36)124-68-104-192-164(216)228-176(22,23)24)152-140-76-44-42-74-138(140)150(196-152)143(148-136-72-40-38-70-134(136)146(141)194-148)127-81-89-131(90-82-127)155(207)183-95-47-51-107-199(115-63-99-187-159(211)223-171(7,8)9)111-55-59-119-203(167(219)231-179(31,32)33)123-67-103-191-163(215)227-175(19,20)21/h37-44,69-92,193,196H,45-68,93-124H2,1-36H3,(H,181,205)(H,182,206)(H,183,207)(H,184,208)(H,185,209)(H,186,210)(H,187,211)(H,188,212)(H,189,213)(H,190,214)(H,191,215)(H,192,216)/b145-141-,146-141-,147-142-,148-143-,149-142-,150-143-,151-144-,152-144-
InChIKeyIJIKBIUSLAVKQL-QBVPRLDXSA-N
MW3214.25 g/mol
LogP34.59
Rot. Bonds80

About tert-butyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-[4-[[4-[11,20,29-tris[4-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]butylcarbamoyl]phenyl]-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaen-2-yl]benzoyl]amino]butyl]amino]butyl]carbamate

tert-butyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-[4-[[4-[11,20,29-tris[4-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]butylcarbamoyl]phenyl]-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaen-2-yl]benzoyl]amino]butyl]amino]butyl]carbamate (PubChem CID 46225830) has the molecular formula C180H266N24O28 and a molecular weight of 3214.25 g/mol. Its IUPAC name is tert-butyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-[4-[[4-[11,20,29-tris[4-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]butylcarbamoyl]phenyl]-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaen-2-yl]benzoyl]amino]butyl]amino]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-[4-[[4-[11,20,29-tris[4-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]butylcarbamoyl]phenyl]-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaen-2-yl]benzoyl]amino]butyl]amino]butyl]carbamate
PubChem CID46225830
Molecular FormulaC180H266N24O28
Molecular Weight3214.25 g/mol
Exact Mass3212.01
IUPAC Nametert-butyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-[4-[[4-[11,20,29-tris[4-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]butylcarbamoyl]phenyl]-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaen-2-yl]benzoyl]amino]butyl]amino]butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCN(CCCCNC(=O)c1ccc(-c2c3nc(c(-c4ccc(C(=O)NCCCCN(CCCCN(CCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CCCNC(=O)OC(C)(C)C)cc4)c4[nH]c(c(-c5ccc(C(=O)NCCCCN(CCCCN(CCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CCCNC(=O)OC(C)(C)C)cc5)c5nc(c(-c6ccc(C(=O)NCCCCN(CCCCN(CCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CCCNC(=O)OC(C)(C)C)cc6)c6[nH]c2c2ccccc62)-c2ccccc2-5)c2ccccc42)-c2ccccc2-3)cc1)CCCCN(CCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C180H266N24O28/c1-169(2,3)221-157(209)185-97-61-113-197(109-53-57-117-201(165(217)229-177(25,26)27)121-65-101-189-161(213)225-173(13,14)15)105-49-45-93-181-153(205)129-85-77-125(78-86-129)141-145-133-69-37-39-71-135(133)147(193-145)142(126-79-87-130(88-80-126)154(206)182-94-46-50-106-198(114-62-98-186-158(210)222-170(4,5)6)110-54-58-118-202(166(218)230-178(28,29)30)122-66-102-190-162(214)226-174(16,17)18)149-137-73-41-43-75-139(137)151(195-149)144(128-83-91-132(92-84-128)156(208)184-96-48-52-108-200(116-64-100-188-160(212)224-172(10,11)12)112-56-60-120-204(168(220)232-180(34,35)36)124-68-104-192-164(216)228-176(22,23)24)152-140-76-44-42-74-138(140)150(196-152)143(148-136-72-40-38-70-134(136)146(141)194-148)127-81-89-131(90-82-127)155(207)183-95-47-51-107-199(115-63-99-187-159(211)223-171(7,8)9)111-55-59-119-203(167(219)231-179(31,32)33)123-67-103-191-163(215)227-175(19,20)21/h37-44,69-92,193,196H,45-68,93-124H2,1-36H3,(H,181,205)(H,182,206)(H,183,207)(H,184,208)(H,185,209)(H,186,210)(H,187,211)(H,188,212)(H,189,213)(H,190,214)(H,191,215)(H,192,216)/b145-141-,146-141-,147-142-,148-143-,149-142-,150-143-,151-144-,152-144-
InChIKeyIJIKBIUSLAVKQL-QBVPRLDXSA-N
XLogP34.59
TPSA611.52 Ų
H-Bond Donors14
H-Bond Acceptors34
Rotatable Bonds80
Heavy Atoms232
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003214.25
LogP ≤ 534.59
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

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

Analyze tert-butyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-[4-[[4-[11,20,29-tris[4-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]butylcarbamoyl]phenyl]-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaen-2-yl]benzoyl]amino]butyl]amino]butyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-[4-[[4-[11,20,29-tris[4-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]butylcarbamoyl]phenyl]-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaen-2-yl]benzoyl]amino]butyl]amino]butyl]carbamate?
The IUPAC name of tert-butyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-[4-[[4-[11,20,29-tris[4-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]butylcarbamoyl]phenyl]-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaen-2-yl]benzoyl]amino]butyl]amino]butyl]carbamate (CID 46225830) is tert-butyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-[4-[[4-[11,20,29-tris[4-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]butylcarbamoyl]phenyl]-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaen-2-yl]benzoyl]amino]butyl]amino]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-[4-[[4-[11,20,29-tris[4-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]butylcarbamoyl]phenyl]-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaen-2-yl]benzoyl]amino]butyl]amino]butyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-[4-[[4-[11,20,29-tris[4-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]butylcarbamoyl]phenyl]-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaen-2-yl]benzoyl]amino]butyl]amino]butyl]carbamate is CC(C)(C)OC(=O)NCCCN(CCCCNC(=O)c1ccc(-c2c3nc(c(-c4ccc(C(=O)NCCCCN(CCCCN(CCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CCCNC(=O)OC(C)(C)C)cc4)c4[nH]c(c(-c5ccc(C(=O)NCCCCN(CCCCN(CCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CCCNC(=O)OC(C)(C)C)cc5)c5nc(c(-c6ccc(C(=O)NCCCCN(CCCCN(CCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CCCNC(=O)OC(C)(C)C)cc6)c6[nH]c2c2ccccc62)-c2ccccc2-5)c2ccccc42)-c2ccccc2-3)cc1)CCCCN(CCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-[4-[[4-[11,20,29-tris[4-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]butylcarbamoyl]phenyl]-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaen-2-yl]benzoyl]amino]butyl]amino]butyl]carbamate?
The InChIKey is IJIKBIUSLAVKQL-QBVPRLDXSA-N. The full InChI is InChI=1S/C180H266N24O28/c1-169(2,3)221-157(209)185-97-61-113-197(109-53-57-117-201(165(217)229-177(25,26)27)121-65-101-189-161(213)225-173(13,14)15)105-49-45-93-181-153(205)129-85-77-125(78-86-129)141-145-133-69-37-39-71-135(133)147(193-145)142(126-79-87-130(88-80-126)154(206)182-94-46-50-106-198(114-62-98-186-158(210)222-170(4,5)6)110-54-58-118-202(166(218)230-178(28,29)30)122-66-102-190-162(214)226-174(16,17)18)149-137-73-41-43-75-139(137)151(195-149)144(128-83-91-132(92-84-128)156(208)184-96-48-52-108-200(116-64-100-188-160(212)224-172(10,11)12)112-56-60-120-204(168(220)232-180(34,35)36)124-68-104-192-164(216)228-176(22,23)24)152-140-76-44-42-74-138(140)150(196-152)143(148-136-72-40-38-70-134(136)146(141)194-148)127-81-89-131(90-82-127)155(207)183-95-47-51-107-199(115-63-99-187-159(211)223-171(7,8)9)111-55-59-119-203(167(219)231-179(31,32)33)123-67-103-191-163(215)227-175(19,20)21/h37-44,69-92,193,196H,45-68,93-124H2,1-36H3,(H,181,205)(H,182,206)(H,183,207)(H,184,208)(H,185,209)(H,186,210)(H,187,211)(H,188,212)(H,189,213)(H,190,214)(H,191,215)(H,192,216)/b145-141-,146-141-,147-142-,148-143-,149-142-,150-143-,151-144-,152-144-.
What are the key properties of tert-butyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-[4-[[4-[11,20,29-tris[4-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]butylcarbamoyl]phenyl]-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaen-2-yl]benzoyl]amino]butyl]amino]butyl]carbamate?
tert-butyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-[4-[[4-[11,20,29-tris[4-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]butylcarbamoyl]phenyl]-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaen-2-yl]benzoyl]amino]butyl]amino]butyl]carbamate has a molecular weight of 3214.25 g/mol, XLogP of 34.59, 80 rotatable bonds, 14 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-[4-[[4-[11,20,29-tris[4-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]butylcarbamoyl]phenyl]-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaen-2-yl]benzoyl]amino]butyl]amino]butyl]carbamate is sourced from PubChem (CID 46225830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).