tert-butyl N-[6-[[2-[[6,10,12,16,18,22,24-heptakis[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-2-oxoethoxy]-2,8,14,20-tetra(undecyl)-4-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]acetyl]amino]hexyl]carbamate

C176H304N16O32 — CID 177437879

IUPACtert-butyl N-[6-[[2-[[6,10,12,16,18,22,24-heptakis[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-2-oxoethoxy]-2,8,14,20-tetra(undecyl)-4-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]acetyl]amino]hexyl]carbamate
SMILESCCCCCCCCCCCC1c2cc(c(OCC(=O)NCCCCCCNC(=O)OC(C)(C)C)cc2OCC(=O)NCCCCCCNC(=O)OC(C)(C)C)C(CCCCCCCCCCC)c2cc(c(OCC(=O)NCCCCCCNC(=O)OC(C)(C)C)cc2OCC(=O)NCCCCCCNC(=O)OC(C)(C)C)C(CCCCCCCCCCC)c2cc(c(OCC(=O)NCCCCCCNC(=O)OC(C)(C)C)cc2OCC(=O)NCCCCCCNC(=O)OC(C)(C)C)C(CCCCCCCCCCC)c2cc1c(OCC(=O)NCCCCCCNC(=O)OC(C)(C)C)cc2OCC(=O)NCCCCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C176H304N16O32/c1-29-33-37-41-45-49-53-57-77-97-133-137-117-139(147(211-127-155(195)179-103-83-63-71-91-111-187-163(203)219-171(11,12)13)121-145(137)209-125-153(193)177-101-81-61-69-89-109-185-161(201)217-169(5,6)7)134(98-78-58-54-50-46-42-38-34-30-2)141-119-143(151(215-131-159(199)183-107-87-67-75-95-115-191-167(207)223-175(23,24)25)123-149(141)213-129-157(197)181-105-85-65-73-93-113-189-165(205)221-173(17,18)19)136(100-80-60-56-52-48-44-40-36-32-4)144-120-142(150(214-130-158(198)182-106-86-66-74-94-114-190-166(206)222-174(20,21)22)124-152(144)216-132-160(200)184-108-88-68-76-96-116-192-168(208)224-176(26,27)28)135(99-79-59-55-51-47-43-39-35-31-3)140-118-138(133)146(210-126-154(194)178-102-82-62-70-90-110-186-162(202)218-170(8,9)10)122-148(140)212-128-156(196)180-104-84-64-72-92-112-188-164(204)220-172(14,15)16/h117-124,133-136H,29-116,125-132H2,1-28H3,(H,177,193)(H,178,194)(H,179,195)(H,180,196)(H,181,197)(H,182,198)(H,183,199)(H,184,200)(H,185,201)(H,186,202)(H,187,203)(H,188,204)(H,189,205)(H,190,206)(H,191,207)(H,192,208)
InChIKeyYBUGPXLQPMFXHF-UHFFFAOYSA-N
MW3156.45 g/mol
LogP36.85
Rot. Bonds120

About tert-butyl N-[6-[[2-[[6,10,12,16,18,22,24-heptakis[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-2-oxoethoxy]-2,8,14,20-tetra(undecyl)-4-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]acetyl]amino]hexyl]carbamate

tert-butyl N-[6-[[2-[[6,10,12,16,18,22,24-heptakis[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-2-oxoethoxy]-2,8,14,20-tetra(undecyl)-4-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]acetyl]amino]hexyl]carbamate (PubChem CID 177437879) has the molecular formula C176H304N16O32 and a molecular weight of 3156.45 g/mol. Its IUPAC name is tert-butyl N-[6-[[2-[[6,10,12,16,18,22,24-heptakis[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-2-oxoethoxy]-2,8,14,20-tetra(undecyl)-4-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]acetyl]amino]hexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[[2-[[6,10,12,16,18,22,24-heptakis[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-2-oxoethoxy]-2,8,14,20-tetra(undecyl)-4-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]acetyl]amino]hexyl]carbamate
PubChem CID177437879
Molecular FormulaC176H304N16O32
Molecular Weight3156.45 g/mol
Exact Mass3154.27
IUPAC Nametert-butyl N-[6-[[2-[[6,10,12,16,18,22,24-heptakis[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-2-oxoethoxy]-2,8,14,20-tetra(undecyl)-4-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]acetyl]amino]hexyl]carbamate
SMILESCCCCCCCCCCCC1c2cc(c(OCC(=O)NCCCCCCNC(=O)OC(C)(C)C)cc2OCC(=O)NCCCCCCNC(=O)OC(C)(C)C)C(CCCCCCCCCCC)c2cc(c(OCC(=O)NCCCCCCNC(=O)OC(C)(C)C)cc2OCC(=O)NCCCCCCNC(=O)OC(C)(C)C)C(CCCCCCCCCCC)c2cc(c(OCC(=O)NCCCCCCNC(=O)OC(C)(C)C)cc2OCC(=O)NCCCCCCNC(=O)OC(C)(C)C)C(CCCCCCCCCCC)c2cc1c(OCC(=O)NCCCCCCNC(=O)OC(C)(C)C)cc2OCC(=O)NCCCCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C176H304N16O32/c1-29-33-37-41-45-49-53-57-77-97-133-137-117-139(147(211-127-155(195)179-103-83-63-71-91-111-187-163(203)219-171(11,12)13)121-145(137)209-125-153(193)177-101-81-61-69-89-109-185-161(201)217-169(5,6)7)134(98-78-58-54-50-46-42-38-34-30-2)141-119-143(151(215-131-159(199)183-107-87-67-75-95-115-191-167(207)223-175(23,24)25)123-149(141)213-129-157(197)181-105-85-65-73-93-113-189-165(205)221-173(17,18)19)136(100-80-60-56-52-48-44-40-36-32-4)144-120-142(150(214-130-158(198)182-106-86-66-74-94-114-190-166(206)222-174(20,21)22)124-152(144)216-132-160(200)184-108-88-68-76-96-116-192-168(208)224-176(26,27)28)135(99-79-59-55-51-47-43-39-35-31-3)140-118-138(133)146(210-126-154(194)178-102-82-62-70-90-110-186-162(202)218-170(8,9)10)122-148(140)212-128-156(196)180-104-84-64-72-92-112-188-164(204)220-172(14,15)16/h117-124,133-136H,29-116,125-132H2,1-28H3,(H,177,193)(H,178,194)(H,179,195)(H,180,196)(H,181,197)(H,182,198)(H,183,199)(H,184,200)(H,185,201)(H,186,202)(H,187,203)(H,188,204)(H,189,205)(H,190,206)(H,191,207)(H,192,208)
InChIKeyYBUGPXLQPMFXHF-UHFFFAOYSA-N
XLogP36.85
TPSA613.28 Ų
H-Bond Donors16
H-Bond Acceptors32
Rotatable Bonds120
Heavy Atoms224
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003156.45
LogP ≤ 536.85
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1032

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-[6-[[2-[[6,10,12,16,18,22,24-heptakis[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-2-oxoethoxy]-2,8,14,20-tetra(undecyl)-4-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]acetyl]amino]hexyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[[2-[[6,10,12,16,18,22,24-heptakis[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-2-oxoethoxy]-2,8,14,20-tetra(undecyl)-4-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]acetyl]amino]hexyl]carbamate?
The IUPAC name of tert-butyl N-[6-[[2-[[6,10,12,16,18,22,24-heptakis[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-2-oxoethoxy]-2,8,14,20-tetra(undecyl)-4-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]acetyl]amino]hexyl]carbamate (CID 177437879) is tert-butyl N-[6-[[2-[[6,10,12,16,18,22,24-heptakis[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-2-oxoethoxy]-2,8,14,20-tetra(undecyl)-4-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]acetyl]amino]hexyl]carbamate.
What is the SMILES notation for tert-butyl N-[6-[[2-[[6,10,12,16,18,22,24-heptakis[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-2-oxoethoxy]-2,8,14,20-tetra(undecyl)-4-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]acetyl]amino]hexyl]carbamate?
The canonical SMILES for tert-butyl N-[6-[[2-[[6,10,12,16,18,22,24-heptakis[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-2-oxoethoxy]-2,8,14,20-tetra(undecyl)-4-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]acetyl]amino]hexyl]carbamate is CCCCCCCCCCCC1c2cc(c(OCC(=O)NCCCCCCNC(=O)OC(C)(C)C)cc2OCC(=O)NCCCCCCNC(=O)OC(C)(C)C)C(CCCCCCCCCCC)c2cc(c(OCC(=O)NCCCCCCNC(=O)OC(C)(C)C)cc2OCC(=O)NCCCCCCNC(=O)OC(C)(C)C)C(CCCCCCCCCCC)c2cc(c(OCC(=O)NCCCCCCNC(=O)OC(C)(C)C)cc2OCC(=O)NCCCCCCNC(=O)OC(C)(C)C)C(CCCCCCCCCCC)c2cc1c(OCC(=O)NCCCCCCNC(=O)OC(C)(C)C)cc2OCC(=O)NCCCCCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[6-[[2-[[6,10,12,16,18,22,24-heptakis[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-2-oxoethoxy]-2,8,14,20-tetra(undecyl)-4-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]acetyl]amino]hexyl]carbamate?
The InChIKey is YBUGPXLQPMFXHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C176H304N16O32/c1-29-33-37-41-45-49-53-57-77-97-133-137-117-139(147(211-127-155(195)179-103-83-63-71-91-111-187-163(203)219-171(11,12)13)121-145(137)209-125-153(193)177-101-81-61-69-89-109-185-161(201)217-169(5,6)7)134(98-78-58-54-50-46-42-38-34-30-2)141-119-143(151(215-131-159(199)183-107-87-67-75-95-115-191-167(207)223-175(23,24)25)123-149(141)213-129-157(197)181-105-85-65-73-93-113-189-165(205)221-173(17,18)19)136(100-80-60-56-52-48-44-40-36-32-4)144-120-142(150(214-130-158(198)182-106-86-66-74-94-114-190-166(206)222-174(20,21)22)124-152(144)216-132-160(200)184-108-88-68-76-96-116-192-168(208)224-176(26,27)28)135(99-79-59-55-51-47-43-39-35-31-3)140-118-138(133)146(210-126-154(194)178-102-82-62-70-90-110-186-162(202)218-170(8,9)10)122-148(140)212-128-156(196)180-104-84-64-72-92-112-188-164(204)220-172(14,15)16/h117-124,133-136H,29-116,125-132H2,1-28H3,(H,177,193)(H,178,194)(H,179,195)(H,180,196)(H,181,197)(H,182,198)(H,183,199)(H,184,200)(H,185,201)(H,186,202)(H,187,203)(H,188,204)(H,189,205)(H,190,206)(H,191,207)(H,192,208).
What are the key properties of tert-butyl N-[6-[[2-[[6,10,12,16,18,22,24-heptakis[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-2-oxoethoxy]-2,8,14,20-tetra(undecyl)-4-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]acetyl]amino]hexyl]carbamate?
tert-butyl N-[6-[[2-[[6,10,12,16,18,22,24-heptakis[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-2-oxoethoxy]-2,8,14,20-tetra(undecyl)-4-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]acetyl]amino]hexyl]carbamate has a molecular weight of 3156.45 g/mol, XLogP of 36.85, 120 rotatable bonds, 16 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[[2-[[6,10,12,16,18,22,24-heptakis[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-2-oxoethoxy]-2,8,14,20-tetra(undecyl)-4-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]acetyl]amino]hexyl]carbamate is sourced from PubChem (CID 177437879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).