2-[(5R,8S,14S,17S,20S,23S,26S,32S)-32-(4-aminobutyl)-5-carbamoyl-41-chloro-23-[(6-fluoro-3H-inden-1-yl)methyl]-26-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-8-methyl-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-12,15,18,21,24,27,30,33-octazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-20-yl]acetic acid

C71H82ClF2N13O13S2 — CID 157356759

About 2-[(5R,8S,14S,17S,20S,23S,26S,32S)-32-(4-aminobutyl)-5-carbamoyl-41-chloro-23-[(6-fluoro-3H-inden-1-yl)methyl]-26-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-8-methyl-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-12,15,18,21,24,27,30,33-octazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-20-yl]acetic acid

2-[(5R,8S,14S,17S,20S,23S,26S,32S)-32-(4-aminobutyl)-5-carbamoyl-41-chloro-23-[(6-fluoro-3H-inden-1-yl)methyl]-26-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-8-methyl-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-12,15,18,21,24,27,30,33-octazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-20-yl]acetic acid (PubChem CID 157356759) has the molecular formula C71H82ClF2N13O13S2 and a molecular weight of 1463.10 g/mol. Its IUPAC name is 2-[(5R,8S,14S,17S,20S,23S,26S,32S)-32-(4-aminobutyl)-5-carbamoyl-41-chloro-23-[(6-fluoro-3H-inden-1-yl)methyl]-26-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-8-methyl-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-12,15,18,21,24,27,30,33-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,23S,26S,32S)-32-(4-aminobutyl)-5-carbamoyl-41-chloro-23-[(6-fluoro-3H-inden-1-yl)methyl]-26-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-8-methyl-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-12,15,18,21,24,27,30,33-octazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-20-yl]acetic acid
• PubChem CID: 157356759
• Molecular Formula: C71H82ClF2N13O13S2
• Molecular Weight: 1463.10 g/mol
• Exact Mass: 1461.53
• IUPAC Name: 2-[(5R,8S,14S,17S,20S,23S,26S,32S)-32-(4-aminobutyl)-5-carbamoyl-41-chloro-23-[(6-fluoro-3H-inden-1-yl)methyl]-26-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-8-methyl-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-12,15,18,21,24,27,30,33-octazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-20-yl]acetic acid
• SMILES: C[C@@]12CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC1=CCc3ccc(F)cc31)NC(=O)[C@H](Cc1c[nH]c3ccc(F)cc13)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CCSCc1cc(Cl)cc(c1)CSC[C@@H](C(N)=O)CC2=O
• InChI: InChI=1S/C71H82ClF2N13O13S2/c1-71-17-4-19-87(71)70(100)59(24-39-6-13-50(88)14-7-39)86-68(98)57(30-49-33-77-38-80-49)84-69(99)58(31-63(92)93)85-67(97)56(25-43-9-8-42-10-11-47(73)28-51(42)43)83-66(96)55(26-44-32-78-53-15-12-48(74)29-52(44)53)82-62(91)34-79-65(95)54(5-2-3-18-75)81-61(90)16-20-101-35-40-21-41(23-46(72)22-40)36-102-37-45(64(76)94)27-60(71)89/h6-7,9-15,21-23,28-29,32-33,38,45,54-59,78,88H,2-5,8,16-20,24-27,30-31,34-37,75H2,1H3,(H2,76,94)(H,77,80)(H,79,95)(H,81,90)(H,82,91)(H,83,96)(H,84,99)(H,85,97)(H,86,98)(H,92,93)/t45-,54-,55-,56-,57-,58-,59-,71-/m0/s1
• InChIKey: BIEFENRHAUYHGM-DLAGGNBASA-N
• XLogP: 4.23
• TPSA: 412.19 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1463.10
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	16

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,23S,26S,32S)-32-(4-aminobutyl)-5-carbamoyl-41-chloro-23-[(6-fluoro-3H-inden-1-yl)methyl]-26-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-8-methyl-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-12,15,18,21,24,27,30,33-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,23S,26S,32S)-32-(4-aminobutyl)-5-carbamoyl-41-chloro-23-[(6-fluoro-3H-inden-1-yl)methyl]-26-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-8-methyl-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-12,15,18,21,24,27,30,33-octazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-20-yl]acetic acid (CID 157356759) is 2-[(5R,8S,14S,17S,20S,23S,26S,32S)-32-(4-aminobutyl)-5-carbamoyl-41-chloro-23-[(6-fluoro-3H-inden-1-yl)methyl]-26-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-8-methyl-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-12,15,18,21,24,27,30,33-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,23S,26S,32S)-32-(4-aminobutyl)-5-carbamoyl-41-chloro-23-[(6-fluoro-3H-inden-1-yl)methyl]-26-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-8-methyl-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-12,15,18,21,24,27,30,33-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,23S,26S,32S)-32-(4-aminobutyl)-5-carbamoyl-41-chloro-23-[(6-fluoro-3H-inden-1-yl)methyl]-26-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-8-methyl-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-12,15,18,21,24,27,30,33-octazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-20-yl]acetic acid is C[C@@]12CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC1=CCc3ccc(F)cc31)NC(=O)[C@H](Cc1c[nH]c3ccc(F)cc13)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CCSCc1cc(Cl)cc(c1)CSC[C@@H](C(N)=O)CC2=O.

What is the InChIKey of 2-[(5R,8S,14S,17S,20S,23S,26S,32S)-32-(4-aminobutyl)-5-carbamoyl-41-chloro-23-[(6-fluoro-3H-inden-1-yl)methyl]-26-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-8-methyl-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-12,15,18,21,24,27,30,33-octazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-20-yl]acetic acid?

The InChIKey is BIEFENRHAUYHGM-DLAGGNBASA-N. The full InChI is InChI=1S/C71H82ClF2N13O13S2/c1-71-17-4-19-87(71)70(100)59(24-39-6-13-50(88)14-7-39)86-68(98)57(30-49-33-77-38-80-49)84-69(99)58(31-63(92)93)85-67(97)56(25-43-9-8-42-10-11-47(73)28-51(42)43)83-66(96)55(26-44-32-78-53-15-12-48(74)29-52(44)53)82-62(91)34-79-65(95)54(5-2-3-18-75)81-61(90)16-20-101-35-40-21-41(23-46(72)22-40)36-102-37-45(64(76)94)27-60(71)89/h6-7,9-15,21-23,28-29,32-33,38,45,54-59,78,88H,2-5,8,16-20,24-27,30-31,34-37,75H2,1H3,(H2,76,94)(H,77,80)(H,79,95)(H,81,90)(H,82,91)(H,83,96)(H,84,99)(H,85,97)(H,86,98)(H,92,93)/t45-,54-,55-,56-,57-,58-,59-,71-/m0/s1.

What are the key properties of 2-[(5R,8S,14S,17S,20S,23S,26S,32S)-32-(4-aminobutyl)-5-carbamoyl-41-chloro-23-[(6-fluoro-3H-inden-1-yl)methyl]-26-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-8-methyl-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-12,15,18,21,24,27,30,33-octazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-20-yl]acetic acid?

2-[(5R,8S,14S,17S,20S,23S,26S,32S)-32-(4-aminobutyl)-5-carbamoyl-41-chloro-23-[(6-fluoro-3H-inden-1-yl)methyl]-26-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-8-methyl-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-12,15,18,21,24,27,30,33-octazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-20-yl]acetic acid has a molecular weight of 1463.10 g/mol, XLogP of 4.23, 15 rotatable bonds, 13 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5R,8S,14S,17S,20S,23S,26S,32S)-32-(4-aminobutyl)-5-carbamoyl-41-chloro-23-[(6-fluoro-3H-inden-1-yl)methyl]-26-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-8-methyl-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-12,15,18,21,24,27,30,33-octazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-20-yl]acetic acid is sourced from PubChem (CID 157356759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).