tert-butyl N-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl-[4-[[4-[11-[3-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butylcarbamoyl]phenyl]-20,29-bis[4-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-2-yl]benzoyl]amino]butyl]amino]propyl]carbamate

C148H206N20O20 — CID 46225831

About tert-butyl N-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl-[4-[[4-[11-[3-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butylcarbamoyl]phenyl]-20,29-bis[4-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-2-yl]benzoyl]amino]butyl]amino]propyl]carbamate

tert-butyl N-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl-[4-[[4-[11-[3-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butylcarbamoyl]phenyl]-20,29-bis[4-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-2-yl]benzoyl]amino]butyl]amino]propyl]carbamate (PubChem CID 46225831) has the molecular formula C148H206N20O20 and a molecular weight of 2585.40 g/mol. Its IUPAC name is tert-butyl N-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl-[4-[[4-[11-[3-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butylcarbamoyl]phenyl]-20,29-bis[4-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-2-yl]benzoyl]amino]butyl]amino]propyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl-[4-[[4-[11-[3-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butylcarbamoyl]phenyl]-20,29-bis[4-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-2-yl]benzoyl]amino]butyl]amino]propyl]carbamate
• PubChem CID: 46225831
• Molecular Formula: C148H206N20O20
• Molecular Weight: 2585.40 g/mol
• Exact Mass: 2583.57
• IUPAC Name: tert-butyl N-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl-[4-[[4-[11-[3-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butylcarbamoyl]phenyl]-20,29-bis[4-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-2-yl]benzoyl]amino]butyl]amino]propyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCCCN(CCCCNC(=O)c1ccc(-c2c3nc(c(-c4ccc(C(=O)NCCCCN(CCCCNC(=O)OC(C)(C)C)CCCNC(=O)OC(C)(C)C)cc4)c4[nH]c(c(-c5cccc(C(=O)NCCCCN(CCCCNC(=O)OC(C)(C)C)CCCNC(=O)OC(C)(C)C)c5)c5nc(c(-c6ccc(C(=O)NCCCCN(CCCCNC(=O)OC(C)(C)C)CCCNC(=O)OC(C)(C)C)cc6)c6[nH]c2c2ccccc62)-c2ccccc2-5)c2ccccc42)-c2ccccc2-3)cc1)CCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C148H206N20O20/c1-141(2,3)181-133(173)153-80-37-45-92-165(96-50-84-157-137(177)185-145(13,14)15)88-41-33-76-149-129(169)104-70-64-101(65-71-104)117-121-109-56-25-27-58-111(109)123(161-121)118(102-66-72-105(73-67-102)130(170)150-77-34-42-89-166(97-51-85-158-138(178)186-146(16,17)18)93-46-38-81-154-134(174)182-142(4,5)6)125-113-60-29-31-62-115(113)127(163-125)120(107-54-49-55-108(100-107)132(172)152-79-36-44-91-168(99-53-87-160-140(180)188-148(22,23)24)95-48-40-83-156-136(176)184-144(10,11)12)128-116-63-32-30-61-114(116)126(164-128)119(124-112-59-28-26-57-110(112)122(117)162-124)103-68-74-106(75-69-103)131(171)151-78-35-43-90-167(98-52-86-159-139(179)187-147(19,20)21)94-47-39-82-155-135(175)183-143(7,8)9/h25-32,49,54-75,100,161,164H,33-48,50-53,76-99H2,1-24H3,(H,149,169)(H,150,170)(H,151,171)(H,152,172)(H,153,173)(H,154,174)(H,155,175)(H,156,176)(H,157,177)(H,158,178)(H,159,179)(H,160,180)/b121-117-,122-117-,123-118-,124-119-,125-118-,126-119-,127-120-,128-120-
• InChIKey: ZYRZCDHFHHKLOJ-PHDVWECTSA-N
• XLogP: 28.08
• TPSA: 493.36 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 26
• Rotatable Bonds: 64
• Heavy Atoms: 188
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2585.40
LogP ≤ 5	28.08
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl-[4-[[4-[11-[3-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butylcarbamoyl]phenyl]-20,29-bis[4-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-2-yl]benzoyl]amino]butyl]amino]propyl]carbamate?

The IUPAC name of tert-butyl N-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl-[4-[[4-[11-[3-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butylcarbamoyl]phenyl]-20,29-bis[4-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-2-yl]benzoyl]amino]butyl]amino]propyl]carbamate (CID 46225831) is tert-butyl N-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl-[4-[[4-[11-[3-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butylcarbamoyl]phenyl]-20,29-bis[4-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-2-yl]benzoyl]amino]butyl]amino]propyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl-[4-[[4-[11-[3-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butylcarbamoyl]phenyl]-20,29-bis[4-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-2-yl]benzoyl]amino]butyl]amino]propyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl-[4-[[4-[11-[3-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butylcarbamoyl]phenyl]-20,29-bis[4-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-2-yl]benzoyl]amino]butyl]amino]propyl]carbamate is CC(C)(C)OC(=O)NCCCCN(CCCCNC(=O)c1ccc(-c2c3nc(c(-c4ccc(C(=O)NCCCCN(CCCCNC(=O)OC(C)(C)C)CCCNC(=O)OC(C)(C)C)cc4)c4[nH]c(c(-c5cccc(C(=O)NCCCCN(CCCCNC(=O)OC(C)(C)C)CCCNC(=O)OC(C)(C)C)c5)c5nc(c(-c6ccc(C(=O)NCCCCN(CCCCNC(=O)OC(C)(C)C)CCCNC(=O)OC(C)(C)C)cc6)c6[nH]c2c2ccccc62)-c2ccccc2-5)c2ccccc42)-c2ccccc2-3)cc1)CCCNC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl-[4-[[4-[11-[3-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butylcarbamoyl]phenyl]-20,29-bis[4-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-2-yl]benzoyl]amino]butyl]amino]propyl]carbamate?

The InChIKey is ZYRZCDHFHHKLOJ-PHDVWECTSA-N. The full InChI is InChI=1S/C148H206N20O20/c1-141(2,3)181-133(173)153-80-37-45-92-165(96-50-84-157-137(177)185-145(13,14)15)88-41-33-76-149-129(169)104-70-64-101(65-71-104)117-121-109-56-25-27-58-111(109)123(161-121)118(102-66-72-105(73-67-102)130(170)150-77-34-42-89-166(97-51-85-158-138(178)186-146(16,17)18)93-46-38-81-154-134(174)182-142(4,5)6)125-113-60-29-31-62-115(113)127(163-125)120(107-54-49-55-108(100-107)132(172)152-79-36-44-91-168(99-53-87-160-140(180)188-148(22,23)24)95-48-40-83-156-136(176)184-144(10,11)12)128-116-63-32-30-61-114(116)126(164-128)119(124-112-59-28-26-57-110(112)122(117)162-124)103-68-74-106(75-69-103)131(171)151-78-35-43-90-167(98-52-86-159-139(179)187-147(19,20)21)94-47-39-82-155-135(175)183-143(7,8)9/h25-32,49,54-75,100,161,164H,33-48,50-53,76-99H2,1-24H3,(H,149,169)(H,150,170)(H,151,171)(H,152,172)(H,153,173)(H,154,174)(H,155,175)(H,156,176)(H,157,177)(H,158,178)(H,159,179)(H,160,180)/b121-117-,122-117-,123-118-,124-119-,125-118-,126-119-,127-120-,128-120-.

What are the key properties of tert-butyl N-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl-[4-[[4-[11-[3-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butylcarbamoyl]phenyl]-20,29-bis[4-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-2-yl]benzoyl]amino]butyl]amino]propyl]carbamate?

tert-butyl N-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl-[4-[[4-[11-[3-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butylcarbamoyl]phenyl]-20,29-bis[4-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-2-yl]benzoyl]amino]butyl]amino]propyl]carbamate has a molecular weight of 2585.40 g/mol, XLogP of 28.08, 64 rotatable bonds, 14 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl-[4-[[4-[11-[3-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butylcarbamoyl]phenyl]-20,29-bis[4-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-2-yl]benzoyl]amino]butyl]amino]propyl]carbamate is sourced from PubChem (CID 46225831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).