2-[(5R,8S,14S,17S,20S,23S,26R,29R,32S)-32-(4-aminobutyl)-5-carbamoyl-41-fluoro-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-8,14,29-trimethyl-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

C71H84F3N15O13S2 — CID 174104660

About 2-[(5R,8S,14S,17S,20S,23S,26R,29R,32S)-32-(4-aminobutyl)-5-carbamoyl-41-fluoro-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-8,14,29-trimethyl-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-41-fluoro-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-8,14,29-trimethyl-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 174104660) has the molecular formula C71H84F3N15O13S2 and a molecular weight of 1476.67 g/mol. Its IUPAC name is 2-[(5R,8S,14S,17S,20S,23S,26R,29R,32S)-32-(4-aminobutyl)-5-carbamoyl-41-fluoro-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-8,14,29-trimethyl-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-41-fluoro-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-8,14,29-trimethyl-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: 174104660
• Molecular Formula: C71H84F3N15O13S2
• Molecular Weight: 1476.67 g/mol
• Exact Mass: 1475.58
• IUPAC Name: 2-[(5R,8S,14S,17S,20S,23S,26R,29R,32S)-32-(4-aminobutyl)-5-carbamoyl-41-fluoro-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-8,14,29-trimethyl-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: C[C@H]1NC(=O)[C@H](CCCCN)NC(=O)CCSCc2cc(F)cc(c2)CSC[C@@H](C(N)=O)NC(=O)[C@]2(C)CCCN2C(=O)[C@](C)(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/C71H84F3N15O13S2/c1-38-62(95)83-54(24-42-31-78-51-14-10-44(72)26-49(42)51)64(97)84-55(25-43-32-79-52-15-11-45(73)27-50(43)52)65(98)86-57(29-60(92)93)66(99)85-56(28-47-33-77-37-80-47)67(100)88-70(2,30-39-8-12-48(90)13-9-39)69(102)89-19-6-17-71(89,3)68(101)87-58(61(76)94)36-104-35-41-21-40(22-46(74)23-41)34-103-20-16-59(91)82-53(63(96)81-38)7-4-5-18-75/h8-15,21-23,26-27,31-33,37-38,53-58,78-79,90H,4-7,16-20,24-25,28-30,34-36,75H2,1-3H3,(H2,76,94)(H,77,80)(H,81,96)(H,82,91)(H,83,95)(H,84,97)(H,85,99)(H,86,98)(H,87,101)(H,88,100)(H,92,93)/t38-,53+,54-,55+,56+,57+,58+,70+,71+/m1/s1
• InChIKey: SHACREMBKSEBCM-FLTGALBASA-N
• XLogP: 3.09
• TPSA: 440.01 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1476.67
LogP ≤ 5	3.09
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-41-fluoro-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-8,14,29-trimethyl-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-41-fluoro-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-8,14,29-trimethyl-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 174104660) is 2-[(5R,8S,14S,17S,20S,23S,26R,29R,32S)-32-(4-aminobutyl)-5-carbamoyl-41-fluoro-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-8,14,29-trimethyl-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-41-fluoro-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-8,14,29-trimethyl-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-41-fluoro-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-8,14,29-trimethyl-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 C[C@H]1NC(=O)[C@H](CCCCN)NC(=O)CCSCc2cc(F)cc(c2)CSC[C@@H](C(N)=O)NC(=O)[C@]2(C)CCCN2C(=O)[C@](C)(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-41-fluoro-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-8,14,29-trimethyl-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 SHACREMBKSEBCM-FLTGALBASA-N. The full InChI is InChI=1S/C71H84F3N15O13S2/c1-38-62(95)83-54(24-42-31-78-51-14-10-44(72)26-49(42)51)64(97)84-55(25-43-32-79-52-15-11-45(73)27-50(43)52)65(98)86-57(29-60(92)93)66(99)85-56(28-47-33-77-37-80-47)67(100)88-70(2,30-39-8-12-48(90)13-9-39)69(102)89-19-6-17-71(89,3)68(101)87-58(61(76)94)36-104-35-41-21-40(22-46(74)23-41)34-103-20-16-59(91)82-53(63(96)81-38)7-4-5-18-75/h8-15,21-23,26-27,31-33,37-38,53-58,78-79,90H,4-7,16-20,24-25,28-30,34-36,75H2,1-3H3,(H2,76,94)(H,77,80)(H,81,96)(H,82,91)(H,83,95)(H,84,97)(H,85,99)(H,86,98)(H,87,101)(H,88,100)(H,92,93)/t38-,53+,54-,55+,56+,57+,58+,70+,71+/m1/s1.

What are the key properties of 2-[(5R,8S,14S,17S,20S,23S,26R,29R,32S)-32-(4-aminobutyl)-5-carbamoyl-41-fluoro-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-8,14,29-trimethyl-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-41-fluoro-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-8,14,29-trimethyl-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 1476.67 g/mol, XLogP of 3.09, 15 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-41-fluoro-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-8,14,29-trimethyl-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 174104660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).