2-[(5S,11S,14S,17R,23S,29S,35R,38S,41S,44S)-35-[(2-amino-2-oxoethyl)carbamoyl]-8,26-dibenzyl-23-butyl-5,41-bis[(4-hydroxyphenyl)methyl]-44-(1H-indol-3-ylmethyl)-9,24,27-trimethyl-38-(2-methylpropyl)-7,10,13,16,22,25,28,31,37,40,43,46-dodecaoxo-11-propan-2-yl-29-[(3,4,5-trifluorophenyl)methyl]-3-oxa-33,49-dithia-1,6,9,12,15,21,24,27,30,36,39,42,45-tridecazatetracyclo[45.3.0.02,4.017,21]pentacontan-14-yl]acetic acid

C97H119F3N16O19S2 — CID 146239548

About 2-[(5S,11S,14S,17R,23S,29S,35R,38S,41S,44S)-35-[(2-amino-2-oxoethyl)carbamoyl]-8,26-dibenzyl-23-butyl-5,41-bis[(4-hydroxyphenyl)methyl]-44-(1H-indol-3-ylmethyl)-9,24,27-trimethyl-38-(2-methylpropyl)-7,10,13,16,22,25,28,31,37,40,43,46-dodecaoxo-11-propan-2-yl-29-[(3,4,5-trifluorophenyl)methyl]-3-oxa-33,49-dithia-1,6,9,12,15,21,24,27,30,36,39,42,45-tridecazatetracyclo[45.3.0.02,4.017,21]pentacontan-14-yl]acetic acid

2-[(5S,11S,14S,17R,23S,29S,35R,38S,41S,44S)-35-[(2-amino-2-oxoethyl)carbamoyl]-8,26-dibenzyl-23-butyl-5,41-bis[(4-hydroxyphenyl)methyl]-44-(1H-indol-3-ylmethyl)-9,24,27-trimethyl-38-(2-methylpropyl)-7,10,13,16,22,25,28,31,37,40,43,46-dodecaoxo-11-propan-2-yl-29-[(3,4,5-trifluorophenyl)methyl]-3-oxa-33,49-dithia-1,6,9,12,15,21,24,27,30,36,39,42,45-tridecazatetracyclo[45.3.0.02,4.017,21]pentacontan-14-yl]acetic acid (PubChem CID 146239548) has the molecular formula C97H119F3N16O19S2 and a molecular weight of 1934.24 g/mol. Its IUPAC name is 2-[(5S,11S,14S,17R,23S,29S,35R,38S,41S,44S)-35-[(2-amino-2-oxoethyl)carbamoyl]-8,26-dibenzyl-23-butyl-5,41-bis[(4-hydroxyphenyl)methyl]-44-(1H-indol-3-ylmethyl)-9,24,27-trimethyl-38-(2-methylpropyl)-7,10,13,16,22,25,28,31,37,40,43,46-dodecaoxo-11-propan-2-yl-29-[(3,4,5-trifluorophenyl)methyl]-3-oxa-33,49-dithia-1,6,9,12,15,21,24,27,30,36,39,42,45-tridecazatetracyclo[45.3.0.02,4.017,21]pentacontan-14-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(5S,11S,14S,17R,23S,29S,35R,38S,41S,44S)-35-[(2-amino-2-oxoethyl)carbamoyl]-8,26-dibenzyl-23-butyl-5,41-bis[(4-hydroxyphenyl)methyl]-44-(1H-indol-3-ylmethyl)-9,24,27-trimethyl-38-(2-methylpropyl)-7,10,13,16,22,25,28,31,37,40,43,46-dodecaoxo-11-propan-2-yl-29-[(3,4,5-trifluorophenyl)methyl]-3-oxa-33,49-dithia-1,6,9,12,15,21,24,27,30,36,39,42,45-tridecazatetracyclo[45.3.0.02,4.017,21]pentacontan-14-yl]acetic acid
• PubChem CID: 146239548
• Molecular Formula: C97H119F3N16O19S2
• Molecular Weight: 1934.24 g/mol
• Exact Mass: 1932.82
• IUPAC Name: 2-[(5S,11S,14S,17R,23S,29S,35R,38S,41S,44S)-35-[(2-amino-2-oxoethyl)carbamoyl]-8,26-dibenzyl-23-butyl-5,41-bis[(4-hydroxyphenyl)methyl]-44-(1H-indol-3-ylmethyl)-9,24,27-trimethyl-38-(2-methylpropyl)-7,10,13,16,22,25,28,31,37,40,43,46-dodecaoxo-11-propan-2-yl-29-[(3,4,5-trifluorophenyl)methyl]-3-oxa-33,49-dithia-1,6,9,12,15,21,24,27,30,36,39,42,45-tridecazatetracyclo[45.3.0.02,4.017,21]pentacontan-14-yl]acetic acid
• SMILES: CCCC[C@H]1C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N(C)C(Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C2OC2N2CSCC2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)NCC(N)=O)CSCC(=O)N[C@@H](Cc2cc(F)c(F)c(F)c2)C(=O)N(C)C(Cc2ccccc2)C(=O)N1C
• InChI: InChI=1S/C97H119F3N16O19S2/c1-9-10-26-75-95(133)115-36-19-27-74(115)90(128)109-71(46-81(121)122)89(127)111-83(54(4)5)96(134)113(7)76(43-55-20-13-11-14-21-55)91(129)105-67(40-57-28-32-61(117)33-29-57)84-97(135-84)116-52-137-50-78(116)92(130)108-70(45-60-47-102-66-25-18-17-24-63(60)66)88(126)107-69(41-58-30-34-62(118)35-31-58)87(125)106-68(37-53(2)3)86(124)110-73(85(123)103-48-79(101)119)49-136-51-80(120)104-72(42-59-38-64(98)82(100)65(99)39-59)93(131)114(8)77(94(132)112(75)6)44-56-22-15-12-16-23-56/h11-18,20-25,28-35,38-39,47,53-54,67-78,83-84,97,102,117-118H,9-10,19,26-27,36-37,40-46,48-52H2,1-8H3,(H2,101,119)(H,103,123)(H,104,120)(H,105,129)(H,106,125)(H,107,126)(H,108,130)(H,109,128)(H,110,124)(H,111,127)(H,121,122)/t67-,68-,69-,70-,71-,72-,73-,74+,75-,76?,77?,78?,83-,84?,97?/m0/s1
• InChIKey: UOFRVNPENUSLFE-DDSOEPCLSA-N
• XLogP: 3.92
• TPSA: 495.55 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 21
• Rotatable Bonds: 23
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1934.24
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(5S,11S,14S,17R,23S,29S,35R,38S,41S,44S)-35-[(2-amino-2-oxoethyl)carbamoyl]-8,26-dibenzyl-23-butyl-5,41-bis[(4-hydroxyphenyl)methyl]-44-(1H-indol-3-ylmethyl)-9,24,27-trimethyl-38-(2-methylpropyl)-7,10,13,16,22,25,28,31,37,40,43,46-dodecaoxo-11-propan-2-yl-29-[(3,4,5-trifluorophenyl)methyl]-3-oxa-33,49-dithia-1,6,9,12,15,21,24,27,30,36,39,42,45-tridecazatetracyclo[45.3.0.02,4.017,21]pentacontan-14-yl]acetic acid?

The IUPAC name of 2-[(5S,11S,14S,17R,23S,29S,35R,38S,41S,44S)-35-[(2-amino-2-oxoethyl)carbamoyl]-8,26-dibenzyl-23-butyl-5,41-bis[(4-hydroxyphenyl)methyl]-44-(1H-indol-3-ylmethyl)-9,24,27-trimethyl-38-(2-methylpropyl)-7,10,13,16,22,25,28,31,37,40,43,46-dodecaoxo-11-propan-2-yl-29-[(3,4,5-trifluorophenyl)methyl]-3-oxa-33,49-dithia-1,6,9,12,15,21,24,27,30,36,39,42,45-tridecazatetracyclo[45.3.0.02,4.017,21]pentacontan-14-yl]acetic acid (CID 146239548) is 2-[(5S,11S,14S,17R,23S,29S,35R,38S,41S,44S)-35-[(2-amino-2-oxoethyl)carbamoyl]-8,26-dibenzyl-23-butyl-5,41-bis[(4-hydroxyphenyl)methyl]-44-(1H-indol-3-ylmethyl)-9,24,27-trimethyl-38-(2-methylpropyl)-7,10,13,16,22,25,28,31,37,40,43,46-dodecaoxo-11-propan-2-yl-29-[(3,4,5-trifluorophenyl)methyl]-3-oxa-33,49-dithia-1,6,9,12,15,21,24,27,30,36,39,42,45-tridecazatetracyclo[45.3.0.02,4.017,21]pentacontan-14-yl]acetic acid.

What is the SMILES notation for 2-[(5S,11S,14S,17R,23S,29S,35R,38S,41S,44S)-35-[(2-amino-2-oxoethyl)carbamoyl]-8,26-dibenzyl-23-butyl-5,41-bis[(4-hydroxyphenyl)methyl]-44-(1H-indol-3-ylmethyl)-9,24,27-trimethyl-38-(2-methylpropyl)-7,10,13,16,22,25,28,31,37,40,43,46-dodecaoxo-11-propan-2-yl-29-[(3,4,5-trifluorophenyl)methyl]-3-oxa-33,49-dithia-1,6,9,12,15,21,24,27,30,36,39,42,45-tridecazatetracyclo[45.3.0.02,4.017,21]pentacontan-14-yl]acetic acid?

The canonical SMILES for 2-[(5S,11S,14S,17R,23S,29S,35R,38S,41S,44S)-35-[(2-amino-2-oxoethyl)carbamoyl]-8,26-dibenzyl-23-butyl-5,41-bis[(4-hydroxyphenyl)methyl]-44-(1H-indol-3-ylmethyl)-9,24,27-trimethyl-38-(2-methylpropyl)-7,10,13,16,22,25,28,31,37,40,43,46-dodecaoxo-11-propan-2-yl-29-[(3,4,5-trifluorophenyl)methyl]-3-oxa-33,49-dithia-1,6,9,12,15,21,24,27,30,36,39,42,45-tridecazatetracyclo[45.3.0.02,4.017,21]pentacontan-14-yl]acetic acid is CCCC[C@H]1C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N(C)C(Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C2OC2N2CSCC2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)NCC(N)=O)CSCC(=O)N[C@@H](Cc2cc(F)c(F)c(F)c2)C(=O)N(C)C(Cc2ccccc2)C(=O)N1C.

What is the InChIKey of 2-[(5S,11S,14S,17R,23S,29S,35R,38S,41S,44S)-35-[(2-amino-2-oxoethyl)carbamoyl]-8,26-dibenzyl-23-butyl-5,41-bis[(4-hydroxyphenyl)methyl]-44-(1H-indol-3-ylmethyl)-9,24,27-trimethyl-38-(2-methylpropyl)-7,10,13,16,22,25,28,31,37,40,43,46-dodecaoxo-11-propan-2-yl-29-[(3,4,5-trifluorophenyl)methyl]-3-oxa-33,49-dithia-1,6,9,12,15,21,24,27,30,36,39,42,45-tridecazatetracyclo[45.3.0.02,4.017,21]pentacontan-14-yl]acetic acid?

The InChIKey is UOFRVNPENUSLFE-DDSOEPCLSA-N. The full InChI is InChI=1S/C97H119F3N16O19S2/c1-9-10-26-75-95(133)115-36-19-27-74(115)90(128)109-71(46-81(121)122)89(127)111-83(54(4)5)96(134)113(7)76(43-55-20-13-11-14-21-55)91(129)105-67(40-57-28-32-61(117)33-29-57)84-97(135-84)116-52-137-50-78(116)92(130)108-70(45-60-47-102-66-25-18-17-24-63(60)66)88(126)107-69(41-58-30-34-62(118)35-31-58)87(125)106-68(37-53(2)3)86(124)110-73(85(123)103-48-79(101)119)49-136-51-80(120)104-72(42-59-38-64(98)82(100)65(99)39-59)93(131)114(8)77(94(132)112(75)6)44-56-22-15-12-16-23-56/h11-18,20-25,28-35,38-39,47,53-54,67-78,83-84,97,102,117-118H,9-10,19,26-27,36-37,40-46,48-52H2,1-8H3,(H2,101,119)(H,103,123)(H,104,120)(H,105,129)(H,106,125)(H,107,126)(H,108,130)(H,109,128)(H,110,124)(H,111,127)(H,121,122)/t67-,68-,69-,70-,71-,72-,73-,74+,75-,76?,77?,78?,83-,84?,97?/m0/s1.

What are the key properties of 2-[(5S,11S,14S,17R,23S,29S,35R,38S,41S,44S)-35-[(2-amino-2-oxoethyl)carbamoyl]-8,26-dibenzyl-23-butyl-5,41-bis[(4-hydroxyphenyl)methyl]-44-(1H-indol-3-ylmethyl)-9,24,27-trimethyl-38-(2-methylpropyl)-7,10,13,16,22,25,28,31,37,40,43,46-dodecaoxo-11-propan-2-yl-29-[(3,4,5-trifluorophenyl)methyl]-3-oxa-33,49-dithia-1,6,9,12,15,21,24,27,30,36,39,42,45-tridecazatetracyclo[45.3.0.02,4.017,21]pentacontan-14-yl]acetic acid?

2-[(5S,11S,14S,17R,23S,29S,35R,38S,41S,44S)-35-[(2-amino-2-oxoethyl)carbamoyl]-8,26-dibenzyl-23-butyl-5,41-bis[(4-hydroxyphenyl)methyl]-44-(1H-indol-3-ylmethyl)-9,24,27-trimethyl-38-(2-methylpropyl)-7,10,13,16,22,25,28,31,37,40,43,46-dodecaoxo-11-propan-2-yl-29-[(3,4,5-trifluorophenyl)methyl]-3-oxa-33,49-dithia-1,6,9,12,15,21,24,27,30,36,39,42,45-tridecazatetracyclo[45.3.0.02,4.017,21]pentacontan-14-yl]acetic acid has a molecular weight of 1934.24 g/mol, XLogP of 3.92, 23 rotatable bonds, 14 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5S,11S,14S,17R,23S,29S,35R,38S,41S,44S)-35-[(2-amino-2-oxoethyl)carbamoyl]-8,26-dibenzyl-23-butyl-5,41-bis[(4-hydroxyphenyl)methyl]-44-(1H-indol-3-ylmethyl)-9,24,27-trimethyl-38-(2-methylpropyl)-7,10,13,16,22,25,28,31,37,40,43,46-dodecaoxo-11-propan-2-yl-29-[(3,4,5-trifluorophenyl)methyl]-3-oxa-33,49-dithia-1,6,9,12,15,21,24,27,30,36,39,42,45-tridecazatetracyclo[45.3.0.02,4.017,21]pentacontan-14-yl]acetic acid is sourced from PubChem (CID 146239548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).