2-[(5R,8S,14S,17S,20S,26S,32R)-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)-41-methoxy-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,21,24,27,30-octazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-20-yl]acetic acid

C70H108F2N14O14S2 — CID 169069887

About 2-[(5R,8S,14S,17S,20S,26S,32R)-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)-41-methoxy-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,21,24,27,30-octazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-20-yl]acetic acid

2-[(5R,8S,14S,17S,20S,26S,32R)-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)-41-methoxy-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,21,24,27,30-octazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-20-yl]acetic acid (PubChem CID 169069887) has the molecular formula C70H108F2N14O14S2 and a molecular weight of 1471.85 g/mol. Its IUPAC name is 2-[(5R,8S,14S,17S,20S,26S,32R)-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)-41-methoxy-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,21,24,27,30-octazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-20-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(5R,8S,14S,17S,20S,26S,32R)-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)-41-methoxy-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,21,24,27,30-octazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-20-yl]acetic acid
• PubChem CID: 169069887
• Molecular Formula: C70H108F2N14O14S2
• Molecular Weight: 1471.85 g/mol
• Exact Mass: 1470.76
• IUPAC Name: 2-[(5R,8S,14S,17S,20S,26S,32R)-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)-41-methoxy-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,21,24,27,30-octazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-20-yl]acetic acid
• SMILES: COc1cc2cc(c1)CSC[C@@H](C(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1CCC(O)CC1)NC(=O)[C@H](CC1CNCN1)NC(=O)[C@H](CC(=O)O)NC(=O)C(CC1CNC3CCC(F)CC13)NC(=O)[C@H](CC1CNC3CCC(F)CC13)NC(=O)CNC(=O)[C@H](CCCCN)CC(=O)CCSC2
• InChI: InChI=1S/C70H108F2N14O14S2/c1-100-49-20-39-19-40(21-49)35-102-36-59(63(74)92)85-69(98)60-6-4-17-86(60)70(99)58(22-38-7-11-47(87)12-8-38)84-67(96)56(28-46-32-75-37-79-46)82-68(97)57(29-62(90)91)83-66(95)55(25-43-31-77-53-14-10-45(72)27-51(43)53)81-65(94)54(24-42-30-76-52-13-9-44(71)26-50(42)52)80-61(89)33-78-64(93)41(5-2-3-16-73)23-48(88)15-18-101-34-39/h19-21,38,41-47,50-60,75-77,79,87H,2-18,22-37,73H2,1H3,(H2,74,92)(H,78,93)(H,80,89)(H,81,94)(H,82,97)(H,83,95)(H,84,96)(H,85,98)(H,90,91)/t38?,41-,42?,43?,44?,45?,46?,47?,50?,51?,52?,53?,54+,55?,56+,57+,58+,59+,60+/m1/s1
• InChIKey: GWILRMDWJSHURP-YNQYFLAZSA-N
• XLogP: 0.33
• TPSA: 425.07 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 20
• Rotatable Bonds: 16
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1471.85
LogP ≤ 5	0.33
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(5R,8S,14S,17S,20S,26S,32R)-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)-41-methoxy-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,21,24,27,30-octazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-20-yl]acetic acid?

The IUPAC name of 2-[(5R,8S,14S,17S,20S,26S,32R)-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)-41-methoxy-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,21,24,27,30-octazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-20-yl]acetic acid (CID 169069887) is 2-[(5R,8S,14S,17S,20S,26S,32R)-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)-41-methoxy-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,21,24,27,30-octazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-20-yl]acetic acid.

What is the SMILES notation for 2-[(5R,8S,14S,17S,20S,26S,32R)-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)-41-methoxy-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,21,24,27,30-octazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-20-yl]acetic acid?

The canonical SMILES for 2-[(5R,8S,14S,17S,20S,26S,32R)-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)-41-methoxy-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,21,24,27,30-octazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-20-yl]acetic acid is COc1cc2cc(c1)CSC[C@@H](C(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1CCC(O)CC1)NC(=O)[C@H](CC1CNCN1)NC(=O)[C@H](CC(=O)O)NC(=O)C(CC1CNC3CCC(F)CC13)NC(=O)[C@H](CC1CNC3CCC(F)CC13)NC(=O)CNC(=O)[C@H](CCCCN)CC(=O)CCSC2.

What is the InChIKey of 2-[(5R,8S,14S,17S,20S,26S,32R)-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)-41-methoxy-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,21,24,27,30-octazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-20-yl]acetic acid?

The InChIKey is GWILRMDWJSHURP-YNQYFLAZSA-N. The full InChI is InChI=1S/C70H108F2N14O14S2/c1-100-49-20-39-19-40(21-49)35-102-36-59(63(74)92)85-69(98)60-6-4-17-86(60)70(99)58(22-38-7-11-47(87)12-8-38)84-67(96)56(28-46-32-75-37-79-46)82-68(97)57(29-62(90)91)83-66(95)55(25-43-31-77-53-14-10-45(72)27-51(43)53)81-65(94)54(24-42-30-76-52-13-9-44(71)26-50(42)52)80-61(89)33-78-64(93)41(5-2-3-16-73)23-48(88)15-18-101-34-39/h19-21,38,41-47,50-60,75-77,79,87H,2-18,22-37,73H2,1H3,(H2,74,92)(H,78,93)(H,80,89)(H,81,94)(H,82,97)(H,83,95)(H,84,96)(H,85,98)(H,90,91)/t38?,41-,42?,43?,44?,45?,46?,47?,50?,51?,52?,53?,54+,55?,56+,57+,58+,59+,60+/m1/s1.

What are the key properties of 2-[(5R,8S,14S,17S,20S,26S,32R)-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)-41-methoxy-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,21,24,27,30-octazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-20-yl]acetic acid?

2-[(5R,8S,14S,17S,20S,26S,32R)-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)-41-methoxy-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,21,24,27,30-octazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-20-yl]acetic acid has a molecular weight of 1471.85 g/mol, XLogP of 0.33, 16 rotatable bonds, 15 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5R,8S,14S,17S,20S,26S,32R)-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)-41-methoxy-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,21,24,27,30-octazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-20-yl]acetic acid is sourced from PubChem (CID 169069887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).