3-[(5R,8S,14S,17S,20S,23S,26S,32S)-32-(4-aminobutyl)-5-carbamoyl-23,26-bis[(5-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-3-yl)methyl]-14-[(4-hydroxycyclohexyl)methyl]-17-(imidazolidin-4-ylmethyl)-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,21,24,27,30,33-nonazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-20-yl]propanoic acid

C69H107F2N15O13S2 — CID 162466147

About 3-[(5R,8S,14S,17S,20S,23S,26S,32S)-32-(4-aminobutyl)-5-carbamoyl-23,26-bis[(5-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-3-yl)methyl]-14-[(4-hydroxycyclohexyl)methyl]-17-(imidazolidin-4-ylmethyl)-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,21,24,27,30,33-nonazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-20-yl]propanoic acid

3-[(5R,8S,14S,17S,20S,23S,26S,32S)-32-(4-aminobutyl)-5-carbamoyl-23,26-bis[(5-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-3-yl)methyl]-14-[(4-hydroxycyclohexyl)methyl]-17-(imidazolidin-4-ylmethyl)-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,21,24,27,30,33-nonazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-20-yl]propanoic acid (PubChem CID 162466147) has the molecular formula C69H107F2N15O13S2 and a molecular weight of 1456.84 g/mol. Its IUPAC name is 3-[(5R,8S,14S,17S,20S,23S,26S,32S)-32-(4-aminobutyl)-5-carbamoyl-23,26-bis[(5-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-3-yl)methyl]-14-[(4-hydroxycyclohexyl)methyl]-17-(imidazolidin-4-ylmethyl)-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,21,24,27,30,33-nonazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-20-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(5R,8S,14S,17S,20S,23S,26S,32S)-32-(4-aminobutyl)-5-carbamoyl-23,26-bis[(5-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-3-yl)methyl]-14-[(4-hydroxycyclohexyl)methyl]-17-(imidazolidin-4-ylmethyl)-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,21,24,27,30,33-nonazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-20-yl]propanoic acid
• PubChem CID: 162466147
• Molecular Formula: C69H107F2N15O13S2
• Molecular Weight: 1456.84 g/mol
• Exact Mass: 1455.76
• IUPAC Name: 3-[(5R,8S,14S,17S,20S,23S,26S,32S)-32-(4-aminobutyl)-5-carbamoyl-23,26-bis[(5-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-3-yl)methyl]-14-[(4-hydroxycyclohexyl)methyl]-17-(imidazolidin-4-ylmethyl)-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,21,24,27,30,33-nonazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-20-yl]propanoic acid
• SMILES: NCCCC[C@@H]1NC(=O)CCSCc2cccc(c2)CSC[C@@H](C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC2CCC(O)CC2)NC(=O)[C@H](CC2CNCN2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC2CNC3CCC(F)CC23)NC(=O)[C@H](CC2CNC3CCC(F)CC23)NC(=O)CNC1=O
• InChI: InChI=1S/C69H107F2N15O13S2/c70-43-11-15-49-47(27-43)41(30-75-49)25-53-65(95)82-54(26-42-31-76-50-16-12-44(71)28-48(42)50)66(96)81-52(17-18-61(90)91)64(94)83-55(29-45-32-74-37-78-45)67(97)84-56(24-38-9-13-46(87)14-10-38)69(99)86-21-4-8-58(86)68(98)85-57(62(73)92)36-101-35-40-6-3-5-39(23-40)34-100-22-19-59(88)79-51(7-1-2-20-72)63(93)77-33-60(89)80-53/h3,5-6,23,38,41-58,74-76,78,87H,1-2,4,7-22,24-37,72H2,(H2,73,92)(H,77,93)(H,79,88)(H,80,89)(H,81,96)(H,82,95)(H,83,94)(H,84,97)(H,85,98)(H,90,91)/t38?,41?,42?,43?,44?,45?,46?,47?,48?,49?,50?,51-,52-,53-,54-,55-,56-,57-,58-/m0/s1
• InChIKey: LOGXOAYYJYIPEZ-QXHILMHDSA-N
• XLogP: -0.38
• TPSA: 427.87 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 19
• Rotatable Bonds: 16
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1456.84
LogP ≤ 5	-0.38
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(5R,8S,14S,17S,20S,23S,26S,32S)-32-(4-aminobutyl)-5-carbamoyl-23,26-bis[(5-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-3-yl)methyl]-14-[(4-hydroxycyclohexyl)methyl]-17-(imidazolidin-4-ylmethyl)-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,21,24,27,30,33-nonazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-20-yl]propanoic acid?

The IUPAC name of 3-[(5R,8S,14S,17S,20S,23S,26S,32S)-32-(4-aminobutyl)-5-carbamoyl-23,26-bis[(5-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-3-yl)methyl]-14-[(4-hydroxycyclohexyl)methyl]-17-(imidazolidin-4-ylmethyl)-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,21,24,27,30,33-nonazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-20-yl]propanoic acid (CID 162466147) is 3-[(5R,8S,14S,17S,20S,23S,26S,32S)-32-(4-aminobutyl)-5-carbamoyl-23,26-bis[(5-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-3-yl)methyl]-14-[(4-hydroxycyclohexyl)methyl]-17-(imidazolidin-4-ylmethyl)-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,21,24,27,30,33-nonazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-20-yl]propanoic acid.

What is the SMILES notation for 3-[(5R,8S,14S,17S,20S,23S,26S,32S)-32-(4-aminobutyl)-5-carbamoyl-23,26-bis[(5-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-3-yl)methyl]-14-[(4-hydroxycyclohexyl)methyl]-17-(imidazolidin-4-ylmethyl)-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,21,24,27,30,33-nonazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-20-yl]propanoic acid?

The canonical SMILES for 3-[(5R,8S,14S,17S,20S,23S,26S,32S)-32-(4-aminobutyl)-5-carbamoyl-23,26-bis[(5-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-3-yl)methyl]-14-[(4-hydroxycyclohexyl)methyl]-17-(imidazolidin-4-ylmethyl)-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,21,24,27,30,33-nonazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-20-yl]propanoic acid is NCCCC[C@@H]1NC(=O)CCSCc2cccc(c2)CSC[C@@H](C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC2CCC(O)CC2)NC(=O)[C@H](CC2CNCN2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC2CNC3CCC(F)CC23)NC(=O)[C@H](CC2CNC3CCC(F)CC23)NC(=O)CNC1=O.

What is the InChIKey of 3-[(5R,8S,14S,17S,20S,23S,26S,32S)-32-(4-aminobutyl)-5-carbamoyl-23,26-bis[(5-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-3-yl)methyl]-14-[(4-hydroxycyclohexyl)methyl]-17-(imidazolidin-4-ylmethyl)-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,21,24,27,30,33-nonazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-20-yl]propanoic acid?

The InChIKey is LOGXOAYYJYIPEZ-QXHILMHDSA-N. The full InChI is InChI=1S/C69H107F2N15O13S2/c70-43-11-15-49-47(27-43)41(30-75-49)25-53-65(95)82-54(26-42-31-76-50-16-12-44(71)28-48(42)50)66(96)81-52(17-18-61(90)91)64(94)83-55(29-45-32-74-37-78-45)67(97)84-56(24-38-9-13-46(87)14-10-38)69(99)86-21-4-8-58(86)68(98)85-57(62(73)92)36-101-35-40-6-3-5-39(23-40)34-100-22-19-59(88)79-51(7-1-2-20-72)63(93)77-33-60(89)80-53/h3,5-6,23,38,41-58,74-76,78,87H,1-2,4,7-22,24-37,72H2,(H2,73,92)(H,77,93)(H,79,88)(H,80,89)(H,81,96)(H,82,95)(H,83,94)(H,84,97)(H,85,98)(H,90,91)/t38?,41?,42?,43?,44?,45?,46?,47?,48?,49?,50?,51-,52-,53-,54-,55-,56-,57-,58-/m0/s1.

What are the key properties of 3-[(5R,8S,14S,17S,20S,23S,26S,32S)-32-(4-aminobutyl)-5-carbamoyl-23,26-bis[(5-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-3-yl)methyl]-14-[(4-hydroxycyclohexyl)methyl]-17-(imidazolidin-4-ylmethyl)-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,21,24,27,30,33-nonazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-20-yl]propanoic acid?

3-[(5R,8S,14S,17S,20S,23S,26S,32S)-32-(4-aminobutyl)-5-carbamoyl-23,26-bis[(5-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-3-yl)methyl]-14-[(4-hydroxycyclohexyl)methyl]-17-(imidazolidin-4-ylmethyl)-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,21,24,27,30,33-nonazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-20-yl]propanoic acid has a molecular weight of 1456.84 g/mol, XLogP of -0.38, 16 rotatable bonds, 16 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5R,8S,14S,17S,20S,23S,26S,32S)-32-(4-aminobutyl)-5-carbamoyl-23,26-bis[(5-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-3-yl)methyl]-14-[(4-hydroxycyclohexyl)methyl]-17-(imidazolidin-4-ylmethyl)-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,21,24,27,30,33-nonazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-20-yl]propanoic acid is sourced from PubChem (CID 162466147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).