2-[(5R,8S,14S,17S,20S,23S,26R,29R,32S)-32-(4-aminobutyl)-5-carbamoyl-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-8-methyl-29-(2-methylpropyl)-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]acetic acid

C73H89F2N15O13S2 — CID 174104667

About 2-[(5R,8S,14S,17S,20S,23S,26R,29R,32S)-32-(4-aminobutyl)-5-carbamoyl-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-8-methyl-29-(2-methylpropyl)-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]acetic acid

2-[(5R,8S,14S,17S,20S,23S,26R,29R,32S)-32-(4-aminobutyl)-5-carbamoyl-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-8-methyl-29-(2-methylpropyl)-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]acetic acid (PubChem CID 174104667) has the molecular formula C73H89F2N15O13S2 and a molecular weight of 1486.74 g/mol. Its IUPAC name is 2-[(5R,8S,14S,17S,20S,23S,26R,29R,32S)-32-(4-aminobutyl)-5-carbamoyl-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-8-methyl-29-(2-methylpropyl)-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]acetic acid.

Molecular Properties

• Compound Name: 2-[(5R,8S,14S,17S,20S,23S,26R,29R,32S)-32-(4-aminobutyl)-5-carbamoyl-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-8-methyl-29-(2-methylpropyl)-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]acetic acid
• PubChem CID: 174104667
• Molecular Formula: C73H89F2N15O13S2
• Molecular Weight: 1486.74 g/mol
• Exact Mass: 1485.62
• IUPAC Name: 2-[(5R,8S,14S,17S,20S,23S,26R,29R,32S)-32-(4-aminobutyl)-5-carbamoyl-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-8-methyl-29-(2-methylpropyl)-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]acetic acid
• SMILES: CC(C)C[C@H]1NC(=O)[C@H](CCCCN)NC(=O)CCSCc2cccc(c2)CSC[C@@H](C(N)=O)NC(=O)[C@]2(C)CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC(=O)[C@@H](Cc2c[nH]c3ccc(F)cc23)NC1=O
• InChI: InChI=1S/C73H89F2N15O13S2/c1-40(2)24-55-66(97)84-56(27-44-33-79-52-17-13-46(74)29-50(44)52)67(98)85-57(28-45-34-80-53-18-14-47(75)30-51(45)53)68(99)87-59(32-63(93)94)70(101)86-58(31-48-35-78-39-81-48)69(100)88-60(26-41-11-15-49(91)16-12-41)71(102)90-22-7-20-73(90,3)72(103)89-61(64(77)95)38-105-37-43-9-6-8-42(25-43)36-104-23-19-62(92)82-54(65(96)83-55)10-4-5-21-76/h6,8-9,11-18,25,29-30,33-35,39-40,54-61,79-80,91H,4-5,7,10,19-24,26-28,31-32,36-38,76H2,1-3H3,(H2,77,95)(H,78,81)(H,82,92)(H,83,96)(H,84,97)(H,85,98)(H,86,101)(H,87,99)(H,88,100)(H,89,103)(H,93,94)/t54-,55+,56+,57-,58-,59-,60-,61-,73-/m0/s1
• InChIKey: QBMRJRDZKQIKCP-FBKCXYEHSA-N
• XLogP: 3.59
• TPSA: 440.01 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1486.74
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	15
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,26R,29R,32S)-32-(4-aminobutyl)-5-carbamoyl-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-8-methyl-29-(2-methylpropyl)-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]acetic acid?

The IUPAC name of 2-[(5R,8S,14S,17S,20S,23S,26R,29R,32S)-32-(4-aminobutyl)-5-carbamoyl-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-8-methyl-29-(2-methylpropyl)-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]acetic acid (CID 174104667) is 2-[(5R,8S,14S,17S,20S,23S,26R,29R,32S)-32-(4-aminobutyl)-5-carbamoyl-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-8-methyl-29-(2-methylpropyl)-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]acetic acid.

What is the SMILES notation for 2-[(5R,8S,14S,17S,20S,23S,26R,29R,32S)-32-(4-aminobutyl)-5-carbamoyl-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-8-methyl-29-(2-methylpropyl)-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]acetic acid?

The canonical SMILES for 2-[(5R,8S,14S,17S,20S,23S,26R,29R,32S)-32-(4-aminobutyl)-5-carbamoyl-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-8-methyl-29-(2-methylpropyl)-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]acetic acid is CC(C)C[C@H]1NC(=O)[C@H](CCCCN)NC(=O)CCSCc2cccc(c2)CSC[C@@H](C(N)=O)NC(=O)[C@]2(C)CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC(=O)[C@@H](Cc2c[nH]c3ccc(F)cc23)NC1=O.

What is the InChIKey of 2-[(5R,8S,14S,17S,20S,23S,26R,29R,32S)-32-(4-aminobutyl)-5-carbamoyl-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-8-methyl-29-(2-methylpropyl)-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]acetic acid?

The InChIKey is QBMRJRDZKQIKCP-FBKCXYEHSA-N. The full InChI is InChI=1S/C73H89F2N15O13S2/c1-40(2)24-55-66(97)84-56(27-44-33-79-52-17-13-46(74)29-50(44)52)67(98)85-57(28-45-34-80-53-18-14-47(75)30-51(45)53)68(99)87-59(32-63(93)94)70(101)86-58(31-48-35-78-39-81-48)69(100)88-60(26-41-11-15-49(91)16-12-41)71(102)90-22-7-20-73(90,3)72(103)89-61(64(77)95)38-105-37-43-9-6-8-42(25-43)36-104-23-19-62(92)82-54(65(96)83-55)10-4-5-21-76/h6,8-9,11-18,25,29-30,33-35,39-40,54-61,79-80,91H,4-5,7,10,19-24,26-28,31-32,36-38,76H2,1-3H3,(H2,77,95)(H,78,81)(H,82,92)(H,83,96)(H,84,97)(H,85,98)(H,86,101)(H,87,99)(H,88,100)(H,89,103)(H,93,94)/t54-,55+,56+,57-,58-,59-,60-,61-,73-/m0/s1.

What are the key properties of 2-[(5R,8S,14S,17S,20S,23S,26R,29R,32S)-32-(4-aminobutyl)-5-carbamoyl-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-8-methyl-29-(2-methylpropyl)-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]acetic acid?

2-[(5R,8S,14S,17S,20S,23S,26R,29R,32S)-32-(4-aminobutyl)-5-carbamoyl-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-8-methyl-29-(2-methylpropyl)-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]acetic acid has a molecular weight of 1486.74 g/mol, XLogP of 3.59, 17 rotatable bonds, 15 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5R,8S,14S,17S,20S,23S,26R,29R,32S)-32-(4-aminobutyl)-5-carbamoyl-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-8-methyl-29-(2-methylpropyl)-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]acetic acid is sourced from PubChem (CID 174104667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).