[(4R,5S,6S)-12-[3-amino-5-(1,2-dihydroxyethyl)cyclooctyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-[2-[2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]ethyldisulfanyl]ethyl]carbamate

C69H68F4N10O7S2 — CID 137181418

IUPAC[(4R,5S,6S)-12-[3-amino-5-(1,2-dihydroxyethyl)cyclooctyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-[2-[2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]ethyldisulfanyl]ethyl]carbamate
SMILESNC1CC(C(O)CO)CCCC(n2nnc3c2CC[C@@H]2[C@H](CC3)[C@H]2COC(=O)NCCSSCCNc2c(F)c(F)c(-c3c4nc(c(-c5cccc(O)c5)c5ccc([nH]5)c(-c5cccc(O)c5)c5nc(c(-c6cccc(O)c6)c6ccc3[nH]6)C=C5)C=C4)c(F)c2F)C1
InChIInChI=1S/C69H68F4N10O7S2/c70-64-63(65(71)67(73)68(66(64)72)75-25-27-91-92-28-26-76-69(89)90-35-47-45-13-15-48-57(24-14-46(45)47)83(82-81-48)41-9-1-5-36(58(88)34-84)29-40(74)33-41)62-55-22-20-53(79-55)60(38-7-3-11-43(86)31-38)51-18-16-49(77-51)59(37-6-2-10-42(85)30-37)50-17-19-52(78-50)61(54-21-23-56(62)80-54)39-8-4-12-44(87)32-39/h2-4,6-8,10-12,16-23,30-32,36,40-41,45-47,58,75,77,80,84-88H,1,5,9,13-15,24-29,33-35,74H2,(H,76,89)/b59-49-,59-50-,60-51-,60-53-,61-52-,61-54-,62-55+,62-56+/t36?,40?,41?,45-,46+,47+,58?/m0/s1
InChIKeyCIAXQXVNBWMTLV-XNTONRIWSA-N
MW1289.49 g/mol
LogP13.35
Rot. Bonds17

About [(4R,5S,6S)-12-[3-amino-5-(1,2-dihydroxyethyl)cyclooctyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-[2-[2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]ethyldisulfanyl]ethyl]carbamate

[(4R,5S,6S)-12-[3-amino-5-(1,2-dihydroxyethyl)cyclooctyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-[2-[2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]ethyldisulfanyl]ethyl]carbamate (PubChem CID 137181418) has the molecular formula C69H68F4N10O7S2 and a molecular weight of 1289.49 g/mol. Its IUPAC name is [(4R,5S,6S)-12-[3-amino-5-(1,2-dihydroxyethyl)cyclooctyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-[2-[2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]ethyldisulfanyl]ethyl]carbamate.

Molecular Properties

Compound Name[(4R,5S,6S)-12-[3-amino-5-(1,2-dihydroxyethyl)cyclooctyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-[2-[2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]ethyldisulfanyl]ethyl]carbamate
PubChem CID137181418
Molecular FormulaC69H68F4N10O7S2
Molecular Weight1289.49 g/mol
Exact Mass1288.46
IUPAC Name[(4R,5S,6S)-12-[3-amino-5-(1,2-dihydroxyethyl)cyclooctyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-[2-[2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]ethyldisulfanyl]ethyl]carbamate
SMILESNC1CC(C(O)CO)CCCC(n2nnc3c2CC[C@@H]2[C@H](CC3)[C@H]2COC(=O)NCCSSCCNc2c(F)c(F)c(-c3c4nc(c(-c5cccc(O)c5)c5ccc([nH]5)c(-c5cccc(O)c5)c5nc(c(-c6cccc(O)c6)c6ccc3[nH]6)C=C5)C=C4)c(F)c2F)C1
InChIInChI=1S/C69H68F4N10O7S2/c70-64-63(65(71)67(73)68(66(64)72)75-25-27-91-92-28-26-76-69(89)90-35-47-45-13-15-48-57(24-14-46(45)47)83(82-81-48)41-9-1-5-36(58(88)34-84)29-40(74)33-41)62-55-22-20-53(79-55)60(38-7-3-11-43(86)31-38)51-18-16-49(77-51)59(37-6-2-10-42(85)30-37)50-17-19-52(78-50)61(54-21-23-56(62)80-54)39-8-4-12-44(87)32-39/h2-4,6-8,10-12,16-23,30-32,36,40-41,45-47,58,75,77,80,84-88H,1,5,9,13-15,24-29,33-35,74H2,(H,76,89)/b59-49-,59-50-,60-51-,60-53-,61-52-,61-54-,62-55+,62-56+/t36?,40?,41?,45-,46+,47+,58?/m0/s1
InChIKeyCIAXQXVNBWMTLV-XNTONRIWSA-N
XLogP13.35
TPSA265.60 Ų
H-Bond Donors10
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms92
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001289.49
LogP ≤ 513.35
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze [(4R,5S,6S)-12-[3-amino-5-(1,2-dihydroxyethyl)cyclooctyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-[2-[2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]ethyldisulfanyl]ethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4R,5S,6S)-12-[3-amino-5-(1,2-dihydroxyethyl)cyclooctyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-[2-[2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]ethyldisulfanyl]ethyl]carbamate?
The IUPAC name of [(4R,5S,6S)-12-[3-amino-5-(1,2-dihydroxyethyl)cyclooctyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-[2-[2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]ethyldisulfanyl]ethyl]carbamate (CID 137181418) is [(4R,5S,6S)-12-[3-amino-5-(1,2-dihydroxyethyl)cyclooctyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-[2-[2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]ethyldisulfanyl]ethyl]carbamate.
What is the SMILES notation for [(4R,5S,6S)-12-[3-amino-5-(1,2-dihydroxyethyl)cyclooctyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-[2-[2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]ethyldisulfanyl]ethyl]carbamate?
The canonical SMILES for [(4R,5S,6S)-12-[3-amino-5-(1,2-dihydroxyethyl)cyclooctyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-[2-[2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]ethyldisulfanyl]ethyl]carbamate is NC1CC(C(O)CO)CCCC(n2nnc3c2CC[C@@H]2[C@H](CC3)[C@H]2COC(=O)NCCSSCCNc2c(F)c(F)c(-c3c4nc(c(-c5cccc(O)c5)c5ccc([nH]5)c(-c5cccc(O)c5)c5nc(c(-c6cccc(O)c6)c6ccc3[nH]6)C=C5)C=C4)c(F)c2F)C1.
What is the InChIKey of [(4R,5S,6S)-12-[3-amino-5-(1,2-dihydroxyethyl)cyclooctyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-[2-[2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]ethyldisulfanyl]ethyl]carbamate?
The InChIKey is CIAXQXVNBWMTLV-XNTONRIWSA-N. The full InChI is InChI=1S/C69H68F4N10O7S2/c70-64-63(65(71)67(73)68(66(64)72)75-25-27-91-92-28-26-76-69(89)90-35-47-45-13-15-48-57(24-14-46(45)47)83(82-81-48)41-9-1-5-36(58(88)34-84)29-40(74)33-41)62-55-22-20-53(79-55)60(38-7-3-11-43(86)31-38)51-18-16-49(77-51)59(37-6-2-10-42(85)30-37)50-17-19-52(78-50)61(54-21-23-56(62)80-54)39-8-4-12-44(87)32-39/h2-4,6-8,10-12,16-23,30-32,36,40-41,45-47,58,75,77,80,84-88H,1,5,9,13-15,24-29,33-35,74H2,(H,76,89)/b59-49-,59-50-,60-51-,60-53-,61-52-,61-54-,62-55+,62-56+/t36?,40?,41?,45-,46+,47+,58?/m0/s1.
What are the key properties of [(4R,5S,6S)-12-[3-amino-5-(1,2-dihydroxyethyl)cyclooctyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-[2-[2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]ethyldisulfanyl]ethyl]carbamate?
[(4R,5S,6S)-12-[3-amino-5-(1,2-dihydroxyethyl)cyclooctyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-[2-[2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]ethyldisulfanyl]ethyl]carbamate has a molecular weight of 1289.49 g/mol, XLogP of 13.35, 17 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5S,6S)-12-[3-amino-5-(1,2-dihydroxyethyl)cyclooctyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-[2-[2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]ethyldisulfanyl]ethyl]carbamate is sourced from PubChem (CID 137181418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).