1-[11,17-bis(tert-butylcarbamoylamino)-25,26,27,28-tetrakis-decoxy-23-[(4-methylphenyl)carbamoylamino]-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]-3-tert-butylurea

C91H142N8O8 — CID 101248167

IUPAC1-[11,17-bis(tert-butylcarbamoylamino)-25,26,27,28-tetrakis-decoxy-23-[(4-methylphenyl)carbamoylamino]-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]-3-tert-butylurea
SMILESCCCCCCCCCCOc1c2cc(NC(=O)Nc3ccc(C)cc3)cc1Cc1cc(NC(=O)NC(C)(C)C)cc(c1OCCCCCCCCCC)Cc1cc(NC(=O)NC(C)(C)C)cc(c1OCCCCCCCCCC)Cc1cc(NC(=O)NC(C)(C)C)cc(c1OCCCCCCCCCC)C2
InChIInChI=1S/C91H142N8O8/c1-15-19-23-27-31-35-39-43-51-104-81-68-55-70-61-78(94-86(101)97-89(6,7)8)63-72(82(70)105-52-44-40-36-32-28-24-20-16-2)57-74-65-80(96-88(103)99-91(12,13)14)66-75(84(74)107-54-46-42-38-34-30-26-22-18-4)58-73-64-79(95-87(102)98-90(9,10)11)62-71(83(73)106-53-45-41-37-33-29-25-21-17-3)56-69(81)60-77(59-68)93-85(100)92-76-49-47-67(5)48-50-76/h47-50,59-66H,15-46,51-58H2,1-14H3,(H2,92,93,100)(H2,94,97,101)(H2,95,98,102)(H2,96,99,103)
InChIKeyWSOKBYMECGGADZ-UHFFFAOYSA-N
MW1476.18 g/mol
LogP25.15
Rot. Bonds45

About 1-[11,17-bis(tert-butylcarbamoylamino)-25,26,27,28-tetrakis-decoxy-23-[(4-methylphenyl)carbamoylamino]-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]-3-tert-butylurea

1-[11,17-bis(tert-butylcarbamoylamino)-25,26,27,28-tetrakis-decoxy-23-[(4-methylphenyl)carbamoylamino]-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]-3-tert-butylurea (PubChem CID 101248167) has the molecular formula C91H142N8O8 and a molecular weight of 1476.18 g/mol. Its IUPAC name is 1-[11,17-bis(tert-butylcarbamoylamino)-25,26,27,28-tetrakis-decoxy-23-[(4-methylphenyl)carbamoylamino]-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]-3-tert-butylurea.

Molecular Properties

Compound Name1-[11,17-bis(tert-butylcarbamoylamino)-25,26,27,28-tetrakis-decoxy-23-[(4-methylphenyl)carbamoylamino]-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]-3-tert-butylurea
PubChem CID101248167
Molecular FormulaC91H142N8O8
Molecular Weight1476.18 g/mol
Exact Mass1475.10
IUPAC Name1-[11,17-bis(tert-butylcarbamoylamino)-25,26,27,28-tetrakis-decoxy-23-[(4-methylphenyl)carbamoylamino]-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]-3-tert-butylurea
SMILESCCCCCCCCCCOc1c2cc(NC(=O)Nc3ccc(C)cc3)cc1Cc1cc(NC(=O)NC(C)(C)C)cc(c1OCCCCCCCCCC)Cc1cc(NC(=O)NC(C)(C)C)cc(c1OCCCCCCCCCC)Cc1cc(NC(=O)NC(C)(C)C)cc(c1OCCCCCCCCCC)C2
InChIInChI=1S/C91H142N8O8/c1-15-19-23-27-31-35-39-43-51-104-81-68-55-70-61-78(94-86(101)97-89(6,7)8)63-72(82(70)105-52-44-40-36-32-28-24-20-16-2)57-74-65-80(96-88(103)99-91(12,13)14)66-75(84(74)107-54-46-42-38-34-30-26-22-18-4)58-73-64-79(95-87(102)98-90(9,10)11)62-71(83(73)106-53-45-41-37-33-29-25-21-17-3)56-69(81)60-77(59-68)93-85(100)92-76-49-47-67(5)48-50-76/h47-50,59-66H,15-46,51-58H2,1-14H3,(H2,92,93,100)(H2,94,97,101)(H2,95,98,102)(H2,96,99,103)
InChIKeyWSOKBYMECGGADZ-UHFFFAOYSA-N
XLogP25.15
TPSA201.44 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds45
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001476.18
LogP ≤ 525.15
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[11,17-bis(tert-butylcarbamoylamino)-25,26,27,28-tetrakis-decoxy-23-[(4-methylphenyl)carbamoylamino]-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]-3-tert-butylurea with MolForge

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Related Compounds

[11,17,23-tris(carbamoylamino)-25,26,27,28-tetrapentoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]urea
CID 101248169
5,11,17,23-tetrakis[4-(4-methylphenyl)phenyl]-25,26,27,28-tetra(nonoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene
CID 101413618
N-(17-acetamido-11,23-diamino-25,26,27,28-tetrapentoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl)acetamide
CID 102404823
1-[4-(2-hexyloctoxy)phenyl]-3-[11,17,23-tris[[4-(2-hexyloctoxy)phenyl]carbamoylamino]-25,27-dipentoxy-26,28-bis(phenylmethoxy)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]urea
CID 24814721
tert-butyl N-(11,17,23-triamino-25,26,27,28-tetrapentoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl)carbamate
CID 10605629
1,3-bis(3,4,5-trihexadecoxyphenyl)urea
CID 86039677
1-(11,17,23,29,35-pentaacetyl-37,38,39,40,41,42-hexahexoxy-5-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl)ethanone
CID 102592322
1-[(3,4,5-tris-decoxybenzoyl)amino]-3-[4-[[(3,4,5-tris-decoxybenzoyl)amino]carbamoylamino]phenyl]urea
CID 101135693
1-(4-methylphenyl)-3-(3,4,5-triethoxyphenyl)urea
CID 108869610
6-amino-N-[11,17,23,29,35,41,47-heptakis(6-aminohexanoylamino)-49,50,51,52,53,54,55,56-octapropoxy-5-nonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaenyl]hexanamide
CID 102581862
1-butoxy-3-(4-methylphenyl)urea
CID 5118852
1-tert-butyl-3-(3,5-dimethylphenyl)urea
CID 6469320

Frequently Asked Questions

What is the IUPAC name of 1-[11,17-bis(tert-butylcarbamoylamino)-25,26,27,28-tetrakis-decoxy-23-[(4-methylphenyl)carbamoylamino]-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]-3-tert-butylurea?
The IUPAC name of 1-[11,17-bis(tert-butylcarbamoylamino)-25,26,27,28-tetrakis-decoxy-23-[(4-methylphenyl)carbamoylamino]-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]-3-tert-butylurea (CID 101248167) is 1-[11,17-bis(tert-butylcarbamoylamino)-25,26,27,28-tetrakis-decoxy-23-[(4-methylphenyl)carbamoylamino]-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]-3-tert-butylurea.
What is the SMILES notation for 1-[11,17-bis(tert-butylcarbamoylamino)-25,26,27,28-tetrakis-decoxy-23-[(4-methylphenyl)carbamoylamino]-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]-3-tert-butylurea?
The canonical SMILES for 1-[11,17-bis(tert-butylcarbamoylamino)-25,26,27,28-tetrakis-decoxy-23-[(4-methylphenyl)carbamoylamino]-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]-3-tert-butylurea is CCCCCCCCCCOc1c2cc(NC(=O)Nc3ccc(C)cc3)cc1Cc1cc(NC(=O)NC(C)(C)C)cc(c1OCCCCCCCCCC)Cc1cc(NC(=O)NC(C)(C)C)cc(c1OCCCCCCCCCC)Cc1cc(NC(=O)NC(C)(C)C)cc(c1OCCCCCCCCCC)C2.
What is the InChIKey of 1-[11,17-bis(tert-butylcarbamoylamino)-25,26,27,28-tetrakis-decoxy-23-[(4-methylphenyl)carbamoylamino]-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]-3-tert-butylurea?
The InChIKey is WSOKBYMECGGADZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C91H142N8O8/c1-15-19-23-27-31-35-39-43-51-104-81-68-55-70-61-78(94-86(101)97-89(6,7)8)63-72(82(70)105-52-44-40-36-32-28-24-20-16-2)57-74-65-80(96-88(103)99-91(12,13)14)66-75(84(74)107-54-46-42-38-34-30-26-22-18-4)58-73-64-79(95-87(102)98-90(9,10)11)62-71(83(73)106-53-45-41-37-33-29-25-21-17-3)56-69(81)60-77(59-68)93-85(100)92-76-49-47-67(5)48-50-76/h47-50,59-66H,15-46,51-58H2,1-14H3,(H2,92,93,100)(H2,94,97,101)(H2,95,98,102)(H2,96,99,103).
What are the key properties of 1-[11,17-bis(tert-butylcarbamoylamino)-25,26,27,28-tetrakis-decoxy-23-[(4-methylphenyl)carbamoylamino]-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]-3-tert-butylurea?
1-[11,17-bis(tert-butylcarbamoylamino)-25,26,27,28-tetrakis-decoxy-23-[(4-methylphenyl)carbamoylamino]-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]-3-tert-butylurea has a molecular weight of 1476.18 g/mol, XLogP of 25.15, 45 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[11,17-bis(tert-butylcarbamoylamino)-25,26,27,28-tetrakis-decoxy-23-[(4-methylphenyl)carbamoylamino]-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]-3-tert-butylurea is sourced from PubChem (CID 101248167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).