cyclohexyl 2-[(2S,5S,8S,14S,17S,20S,26S,29S,32S)-14,26-bis(2-cyclohexyloxy-2-oxoethyl)-10,22,34-trimethyl-8,32-bis[3-[[(Z)-N'-(4-methylphenyl)sulfonylcarbamimidoyl]amino]propyl]-20-[3-[[(E)-N'-(4-methylphenyl)sulfonylcarbamimidoyl]amino]propyl]-3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxo-5,17,29-triphenyl-1,4,7,10,13,16,19,22,25,28,31,34-dodecazacyclohexatriacont-2-yl]acetate

C102H135N21O24S3 — CID 177470066

IUPACcyclohexyl 2-[(2S,5S,8S,14S,17S,20S,26S,29S,32S)-14,26-bis(2-cyclohexyloxy-2-oxoethyl)-10,22,34-trimethyl-8,32-bis[3-[[(Z)-N'-(4-methylphenyl)sulfonylcarbamimidoyl]amino]propyl]-20-[3-[[(E)-N'-(4-methylphenyl)sulfonylcarbamimidoyl]amino]propyl]-3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxo-5,17,29-triphenyl-1,4,7,10,13,16,19,22,25,28,31,34-dodecazacyclohexatriacont-2-yl]acetate
SMILESCc1ccc(S(=O)(=O)/N=C(/N)NCCC[C@@H]2NC(=O)[C@H](c3ccccc3)NC(=O)[C@H](CC(=O)OC3CCCCC3)NC(=O)CN(C)C(=O)[C@H](CCCN/C(N)=N\S(=O)(=O)c3ccc(C)cc3)NC(=O)[C@H](c3ccccc3)NC(=O)[C@H](CC(=O)OC3CCCCC3)NC(=O)CN(C)C(=O)[C@H](CCCN/C(N)=N/S(=O)(=O)c3ccc(C)cc3)NC(=O)[C@H](c3ccccc3)NC(=O)[C@H](CC(=O)OC3CCCCC3)NC(=O)CN(C)C2=O)cc1
InChIInChI=1S/C102H135N21O24S3/c1-64-43-49-73(50-44-64)148(139,140)118-100(103)106-55-25-40-76-97(136)121(4)61-82(124)109-80(59-86(128)146-71-36-21-11-22-37-71)92(131)116-89(68-30-15-8-16-31-68)95(134)113-78(42-27-57-108-102(105)120-150(143,144)75-53-47-66(3)48-54-75)99(138)123(6)63-84(126)111-81(60-87(129)147-72-38-23-12-24-39-72)93(132)117-90(69-32-17-9-18-33-69)96(135)114-77(41-26-56-107-101(104)119-149(141,142)74-51-45-65(2)46-52-74)98(137)122(5)62-83(125)110-79(58-85(127)145-70-34-19-10-20-35-70)91(130)115-88(94(133)112-76)67-28-13-7-14-29-67/h7-9,13-18,28-33,43-54,70-72,76-81,88-90H,10-12,19-27,34-42,55-63H2,1-6H3,(H,109,124)(H,110,125)(H,111,126)(H,112,133)(H,113,134)(H,114,135)(H,115,130)(H,116,131)(H,117,132)(H3,103,106,118)(H3,104,107,119)(H3,105,108,120)/t76-,77-,78-,79-,80-,81-,88-,89-,90-/m0/s1
InChIKeyHFKNMPNFZRSGTE-CIFXLERSSA-N
MW2135.53 g/mol
LogP2.80
Rot. Bonds30

About cyclohexyl 2-[(2S,5S,8S,14S,17S,20S,26S,29S,32S)-14,26-bis(2-cyclohexyloxy-2-oxoethyl)-10,22,34-trimethyl-8,32-bis[3-[[(Z)-N'-(4-methylphenyl)sulfonylcarbamimidoyl]amino]propyl]-20-[3-[[(E)-N'-(4-methylphenyl)sulfonylcarbamimidoyl]amino]propyl]-3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxo-5,17,29-triphenyl-1,4,7,10,13,16,19,22,25,28,31,34-dodecazacyclohexatriacont-2-yl]acetate

cyclohexyl 2-[(2S,5S,8S,14S,17S,20S,26S,29S,32S)-14,26-bis(2-cyclohexyloxy-2-oxoethyl)-10,22,34-trimethyl-8,32-bis[3-[[(Z)-N'-(4-methylphenyl)sulfonylcarbamimidoyl]amino]propyl]-20-[3-[[(E)-N'-(4-methylphenyl)sulfonylcarbamimidoyl]amino]propyl]-3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxo-5,17,29-triphenyl-1,4,7,10,13,16,19,22,25,28,31,34-dodecazacyclohexatriacont-2-yl]acetate (PubChem CID 177470066) has the molecular formula C102H135N21O24S3 and a molecular weight of 2135.53 g/mol. Its IUPAC name is cyclohexyl 2-[(2S,5S,8S,14S,17S,20S,26S,29S,32S)-14,26-bis(2-cyclohexyloxy-2-oxoethyl)-10,22,34-trimethyl-8,32-bis[3-[[(Z)-N'-(4-methylphenyl)sulfonylcarbamimidoyl]amino]propyl]-20-[3-[[(E)-N'-(4-methylphenyl)sulfonylcarbamimidoyl]amino]propyl]-3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxo-5,17,29-triphenyl-1,4,7,10,13,16,19,22,25,28,31,34-dodecazacyclohexatriacont-2-yl]acetate.

Molecular Properties

Compound Namecyclohexyl 2-[(2S,5S,8S,14S,17S,20S,26S,29S,32S)-14,26-bis(2-cyclohexyloxy-2-oxoethyl)-10,22,34-trimethyl-8,32-bis[3-[[(Z)-N'-(4-methylphenyl)sulfonylcarbamimidoyl]amino]propyl]-20-[3-[[(E)-N'-(4-methylphenyl)sulfonylcarbamimidoyl]amino]propyl]-3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxo-5,17,29-triphenyl-1,4,7,10,13,16,19,22,25,28,31,34-dodecazacyclohexatriacont-2-yl]acetate
PubChem CID177470066
Molecular FormulaC102H135N21O24S3
Molecular Weight2135.53 g/mol
Exact Mass2133.92
IUPAC Namecyclohexyl 2-[(2S,5S,8S,14S,17S,20S,26S,29S,32S)-14,26-bis(2-cyclohexyloxy-2-oxoethyl)-10,22,34-trimethyl-8,32-bis[3-[[(Z)-N'-(4-methylphenyl)sulfonylcarbamimidoyl]amino]propyl]-20-[3-[[(E)-N'-(4-methylphenyl)sulfonylcarbamimidoyl]amino]propyl]-3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxo-5,17,29-triphenyl-1,4,7,10,13,16,19,22,25,28,31,34-dodecazacyclohexatriacont-2-yl]acetate
SMILESCc1ccc(S(=O)(=O)/N=C(/N)NCCC[C@@H]2NC(=O)[C@H](c3ccccc3)NC(=O)[C@H](CC(=O)OC3CCCCC3)NC(=O)CN(C)C(=O)[C@H](CCCN/C(N)=N\S(=O)(=O)c3ccc(C)cc3)NC(=O)[C@H](c3ccccc3)NC(=O)[C@H](CC(=O)OC3CCCCC3)NC(=O)CN(C)C(=O)[C@H](CCCN/C(N)=N/S(=O)(=O)c3ccc(C)cc3)NC(=O)[C@H](c3ccccc3)NC(=O)[C@H](CC(=O)OC3CCCCC3)NC(=O)CN(C)C2=O)cc1
InChIInChI=1S/C102H135N21O24S3/c1-64-43-49-73(50-44-64)148(139,140)118-100(103)106-55-25-40-76-97(136)121(4)61-82(124)109-80(59-86(128)146-71-36-21-11-22-37-71)92(131)116-89(68-30-15-8-16-31-68)95(134)113-78(42-27-57-108-102(105)120-150(143,144)75-53-47-66(3)48-54-75)99(138)123(6)63-84(126)111-81(60-87(129)147-72-38-23-12-24-39-72)93(132)117-90(69-32-17-9-18-33-69)96(135)114-77(41-26-56-107-101(104)119-149(141,142)74-51-45-65(2)46-52-74)98(137)122(5)62-83(125)110-79(58-85(127)145-70-34-19-10-20-35-70)91(130)115-88(94(133)112-76)67-28-13-7-14-29-67/h7-9,13-18,28-33,43-54,70-72,76-81,88-90H,10-12,19-27,34-42,55-63H2,1-6H3,(H,109,124)(H,110,125)(H,111,126)(H,112,133)(H,113,134)(H,114,135)(H,115,130)(H,116,131)(H,117,132)(H3,103,106,118)(H3,104,107,119)(H3,105,108,120)/t76-,77-,78-,79-,80-,81-,88-,89-,90-/m0/s1
InChIKeyHFKNMPNFZRSGTE-CIFXLERSSA-N
XLogP2.80
TPSA655.38 Ų
H-Bond Donors15
H-Bond Acceptors24
Rotatable Bonds30
Heavy Atoms150
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002135.53
LogP ≤ 52.80
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze cyclohexyl 2-[(2S,5S,8S,14S,17S,20S,26S,29S,32S)-14,26-bis(2-cyclohexyloxy-2-oxoethyl)-10,22,34-trimethyl-8,32-bis[3-[[(Z)-N'-(4-methylphenyl)sulfonylcarbamimidoyl]amino]propyl]-20-[3-[[(E)-N'-(4-methylphenyl)sulfonylcarbamimidoyl]amino]propyl]-3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxo-5,17,29-triphenyl-1,4,7,10,13,16,19,22,25,28,31,34-dodecazacyclohexatriacont-2-yl]acetate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2-[(2S,5S,8S,14S,17S,20S,26S,29S,32S)-14,26-bis(2-cyclohexyloxy-2-oxoethyl)-10,22,34-trimethyl-8,32-bis[3-[[(Z)-N'-(4-methylphenyl)sulfonylcarbamimidoyl]amino]propyl]-20-[3-[[(E)-N'-(4-methylphenyl)sulfonylcarbamimidoyl]amino]propyl]-3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxo-5,17,29-triphenyl-1,4,7,10,13,16,19,22,25,28,31,34-dodecazacyclohexatriacont-2-yl]acetate?
The IUPAC name of cyclohexyl 2-[(2S,5S,8S,14S,17S,20S,26S,29S,32S)-14,26-bis(2-cyclohexyloxy-2-oxoethyl)-10,22,34-trimethyl-8,32-bis[3-[[(Z)-N'-(4-methylphenyl)sulfonylcarbamimidoyl]amino]propyl]-20-[3-[[(E)-N'-(4-methylphenyl)sulfonylcarbamimidoyl]amino]propyl]-3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxo-5,17,29-triphenyl-1,4,7,10,13,16,19,22,25,28,31,34-dodecazacyclohexatriacont-2-yl]acetate (CID 177470066) is cyclohexyl 2-[(2S,5S,8S,14S,17S,20S,26S,29S,32S)-14,26-bis(2-cyclohexyloxy-2-oxoethyl)-10,22,34-trimethyl-8,32-bis[3-[[(Z)-N'-(4-methylphenyl)sulfonylcarbamimidoyl]amino]propyl]-20-[3-[[(E)-N'-(4-methylphenyl)sulfonylcarbamimidoyl]amino]propyl]-3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxo-5,17,29-triphenyl-1,4,7,10,13,16,19,22,25,28,31,34-dodecazacyclohexatriacont-2-yl]acetate.
What is the SMILES notation for cyclohexyl 2-[(2S,5S,8S,14S,17S,20S,26S,29S,32S)-14,26-bis(2-cyclohexyloxy-2-oxoethyl)-10,22,34-trimethyl-8,32-bis[3-[[(Z)-N'-(4-methylphenyl)sulfonylcarbamimidoyl]amino]propyl]-20-[3-[[(E)-N'-(4-methylphenyl)sulfonylcarbamimidoyl]amino]propyl]-3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxo-5,17,29-triphenyl-1,4,7,10,13,16,19,22,25,28,31,34-dodecazacyclohexatriacont-2-yl]acetate?
The canonical SMILES for cyclohexyl 2-[(2S,5S,8S,14S,17S,20S,26S,29S,32S)-14,26-bis(2-cyclohexyloxy-2-oxoethyl)-10,22,34-trimethyl-8,32-bis[3-[[(Z)-N'-(4-methylphenyl)sulfonylcarbamimidoyl]amino]propyl]-20-[3-[[(E)-N'-(4-methylphenyl)sulfonylcarbamimidoyl]amino]propyl]-3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxo-5,17,29-triphenyl-1,4,7,10,13,16,19,22,25,28,31,34-dodecazacyclohexatriacont-2-yl]acetate is Cc1ccc(S(=O)(=O)/N=C(/N)NCCC[C@@H]2NC(=O)[C@H](c3ccccc3)NC(=O)[C@H](CC(=O)OC3CCCCC3)NC(=O)CN(C)C(=O)[C@H](CCCN/C(N)=N\S(=O)(=O)c3ccc(C)cc3)NC(=O)[C@H](c3ccccc3)NC(=O)[C@H](CC(=O)OC3CCCCC3)NC(=O)CN(C)C(=O)[C@H](CCCN/C(N)=N/S(=O)(=O)c3ccc(C)cc3)NC(=O)[C@H](c3ccccc3)NC(=O)[C@H](CC(=O)OC3CCCCC3)NC(=O)CN(C)C2=O)cc1.
What is the InChIKey of cyclohexyl 2-[(2S,5S,8S,14S,17S,20S,26S,29S,32S)-14,26-bis(2-cyclohexyloxy-2-oxoethyl)-10,22,34-trimethyl-8,32-bis[3-[[(Z)-N'-(4-methylphenyl)sulfonylcarbamimidoyl]amino]propyl]-20-[3-[[(E)-N'-(4-methylphenyl)sulfonylcarbamimidoyl]amino]propyl]-3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxo-5,17,29-triphenyl-1,4,7,10,13,16,19,22,25,28,31,34-dodecazacyclohexatriacont-2-yl]acetate?
The InChIKey is HFKNMPNFZRSGTE-CIFXLERSSA-N. The full InChI is InChI=1S/C102H135N21O24S3/c1-64-43-49-73(50-44-64)148(139,140)118-100(103)106-55-25-40-76-97(136)121(4)61-82(124)109-80(59-86(128)146-71-36-21-11-22-37-71)92(131)116-89(68-30-15-8-16-31-68)95(134)113-78(42-27-57-108-102(105)120-150(143,144)75-53-47-66(3)48-54-75)99(138)123(6)63-84(126)111-81(60-87(129)147-72-38-23-12-24-39-72)93(132)117-90(69-32-17-9-18-33-69)96(135)114-77(41-26-56-107-101(104)119-149(141,142)74-51-45-65(2)46-52-74)98(137)122(5)62-83(125)110-79(58-85(127)145-70-34-19-10-20-35-70)91(130)115-88(94(133)112-76)67-28-13-7-14-29-67/h7-9,13-18,28-33,43-54,70-72,76-81,88-90H,10-12,19-27,34-42,55-63H2,1-6H3,(H,109,124)(H,110,125)(H,111,126)(H,112,133)(H,113,134)(H,114,135)(H,115,130)(H,116,131)(H,117,132)(H3,103,106,118)(H3,104,107,119)(H3,105,108,120)/t76-,77-,78-,79-,80-,81-,88-,89-,90-/m0/s1.
What are the key properties of cyclohexyl 2-[(2S,5S,8S,14S,17S,20S,26S,29S,32S)-14,26-bis(2-cyclohexyloxy-2-oxoethyl)-10,22,34-trimethyl-8,32-bis[3-[[(Z)-N'-(4-methylphenyl)sulfonylcarbamimidoyl]amino]propyl]-20-[3-[[(E)-N'-(4-methylphenyl)sulfonylcarbamimidoyl]amino]propyl]-3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxo-5,17,29-triphenyl-1,4,7,10,13,16,19,22,25,28,31,34-dodecazacyclohexatriacont-2-yl]acetate?
cyclohexyl 2-[(2S,5S,8S,14S,17S,20S,26S,29S,32S)-14,26-bis(2-cyclohexyloxy-2-oxoethyl)-10,22,34-trimethyl-8,32-bis[3-[[(Z)-N'-(4-methylphenyl)sulfonylcarbamimidoyl]amino]propyl]-20-[3-[[(E)-N'-(4-methylphenyl)sulfonylcarbamimidoyl]amino]propyl]-3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxo-5,17,29-triphenyl-1,4,7,10,13,16,19,22,25,28,31,34-dodecazacyclohexatriacont-2-yl]acetate has a molecular weight of 2135.53 g/mol, XLogP of 2.80, 30 rotatable bonds, 15 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 2-[(2S,5S,8S,14S,17S,20S,26S,29S,32S)-14,26-bis(2-cyclohexyloxy-2-oxoethyl)-10,22,34-trimethyl-8,32-bis[3-[[(Z)-N'-(4-methylphenyl)sulfonylcarbamimidoyl]amino]propyl]-20-[3-[[(E)-N'-(4-methylphenyl)sulfonylcarbamimidoyl]amino]propyl]-3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxo-5,17,29-triphenyl-1,4,7,10,13,16,19,22,25,28,31,34-dodecazacyclohexatriacont-2-yl]acetate is sourced from PubChem (CID 177470066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).