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

C71H88F3N15O13S2 — CID 166611896

About 2-[(5R,8S,14S,17S,20S,23S,26S,29R,32S)-32-(4-aminobutyl)-5-carbamoyl-41-fluoro-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-(imidazolidin-4-ylmethyl)-14-[(4-methoxyphenyl)methyl]-8,29-dimethyl-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,26S,29R,32S)-32-(4-aminobutyl)-5-carbamoyl-41-fluoro-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-(imidazolidin-4-ylmethyl)-14-[(4-methoxyphenyl)methyl]-8,29-dimethyl-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 166611896) has the molecular formula C71H88F3N15O13S2 and a molecular weight of 1480.70 g/mol. Its IUPAC name is 2-[(5R,8S,14S,17S,20S,23S,26S,29R,32S)-32-(4-aminobutyl)-5-carbamoyl-41-fluoro-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-(imidazolidin-4-ylmethyl)-14-[(4-methoxyphenyl)methyl]-8,29-dimethyl-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,26S,29R,32S)-32-(4-aminobutyl)-5-carbamoyl-41-fluoro-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-(imidazolidin-4-ylmethyl)-14-[(4-methoxyphenyl)methyl]-8,29-dimethyl-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: 166611896
• Molecular Formula: C71H88F3N15O13S2
• Molecular Weight: 1480.70 g/mol
• Exact Mass: 1479.61
• IUPAC Name: 2-[(5R,8S,14S,17S,20S,23S,26S,29R,32S)-32-(4-aminobutyl)-5-carbamoyl-41-fluoro-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-(imidazolidin-4-ylmethyl)-14-[(4-methoxyphenyl)methyl]-8,29-dimethyl-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: COc1ccc(C[C@@H]2NC(=O)[C@H](CC3CNCN3)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3c[nH]c4ccc(F)cc34)NC(=O)[C@H](Cc3c[nH]c4ccc(F)cc34)NC(=O)[C@@H](C)NC(=O)[C@H](CCCCN)NC(=O)CCSCc3cc(F)cc(c3)CSC[C@@H](C(N)=O)NC(=O)[C@]3(C)CCCN3C2=O)cc1
• InChI: InChI=1S/C71H88F3N15O13S2/c1-38-63(94)83-54(25-42-31-78-51-14-10-44(72)27-49(42)51)65(96)84-55(26-43-32-79-52-15-11-45(73)28-50(43)52)66(97)86-57(30-61(91)92)68(99)85-56(29-47-33-77-37-80-47)67(98)87-58(24-39-8-12-48(102-3)13-9-39)69(100)89-19-6-17-71(89,2)70(101)88-59(62(76)93)36-104-35-41-21-40(22-46(74)23-41)34-103-20-16-60(90)82-53(64(95)81-38)7-4-5-18-75/h8-15,21-23,27-28,31-32,38,47,53-59,77-80H,4-7,16-20,24-26,29-30,33-37,75H2,1-3H3,(H2,76,93)(H,81,95)(H,82,90)(H,83,94)(H,84,96)(H,85,99)(H,86,97)(H,87,98)(H,88,101)(H,91,92)/t38-,47?,53+,54+,55+,56+,57+,58+,59+,71+/m1/s1
• InChIKey: HVVGHMSWQHAVAF-QBCCKWIBSA-N
• XLogP: 1.95
• TPSA: 424.39 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1480.70
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	17

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,29R,32S)-32-(4-aminobutyl)-5-carbamoyl-41-fluoro-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-(imidazolidin-4-ylmethyl)-14-[(4-methoxyphenyl)methyl]-8,29-dimethyl-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,26S,29R,32S)-32-(4-aminobutyl)-5-carbamoyl-41-fluoro-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-(imidazolidin-4-ylmethyl)-14-[(4-methoxyphenyl)methyl]-8,29-dimethyl-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 166611896) is 2-[(5R,8S,14S,17S,20S,23S,26S,29R,32S)-32-(4-aminobutyl)-5-carbamoyl-41-fluoro-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-(imidazolidin-4-ylmethyl)-14-[(4-methoxyphenyl)methyl]-8,29-dimethyl-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,26S,29R,32S)-32-(4-aminobutyl)-5-carbamoyl-41-fluoro-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-(imidazolidin-4-ylmethyl)-14-[(4-methoxyphenyl)methyl]-8,29-dimethyl-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,26S,29R,32S)-32-(4-aminobutyl)-5-carbamoyl-41-fluoro-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-(imidazolidin-4-ylmethyl)-14-[(4-methoxyphenyl)methyl]-8,29-dimethyl-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 COc1ccc(C[C@@H]2NC(=O)[C@H](CC3CNCN3)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3c[nH]c4ccc(F)cc34)NC(=O)[C@H](Cc3c[nH]c4ccc(F)cc34)NC(=O)[C@@H](C)NC(=O)[C@H](CCCCN)NC(=O)CCSCc3cc(F)cc(c3)CSC[C@@H](C(N)=O)NC(=O)[C@]3(C)CCCN3C2=O)cc1.

What is the InChIKey of 2-[(5R,8S,14S,17S,20S,23S,26S,29R,32S)-32-(4-aminobutyl)-5-carbamoyl-41-fluoro-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-(imidazolidin-4-ylmethyl)-14-[(4-methoxyphenyl)methyl]-8,29-dimethyl-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 HVVGHMSWQHAVAF-QBCCKWIBSA-N. The full InChI is InChI=1S/C71H88F3N15O13S2/c1-38-63(94)83-54(25-42-31-78-51-14-10-44(72)27-49(42)51)65(96)84-55(26-43-32-79-52-15-11-45(73)28-50(43)52)66(97)86-57(30-61(91)92)68(99)85-56(29-47-33-77-37-80-47)67(98)87-58(24-39-8-12-48(102-3)13-9-39)69(100)89-19-6-17-71(89,2)70(101)88-59(62(76)93)36-104-35-41-21-40(22-46(74)23-41)34-103-20-16-60(90)82-53(64(95)81-38)7-4-5-18-75/h8-15,21-23,27-28,31-32,38,47,53-59,77-80H,4-7,16-20,24-26,29-30,33-37,75H2,1-3H3,(H2,76,93)(H,81,95)(H,82,90)(H,83,94)(H,84,96)(H,85,99)(H,86,97)(H,87,98)(H,88,101)(H,91,92)/t38-,47?,53+,54+,55+,56+,57+,58+,59+,71+/m1/s1.

What are the key properties of 2-[(5R,8S,14S,17S,20S,23S,26S,29R,32S)-32-(4-aminobutyl)-5-carbamoyl-41-fluoro-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-(imidazolidin-4-ylmethyl)-14-[(4-methoxyphenyl)methyl]-8,29-dimethyl-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,26S,29R,32S)-32-(4-aminobutyl)-5-carbamoyl-41-fluoro-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-(imidazolidin-4-ylmethyl)-14-[(4-methoxyphenyl)methyl]-8,29-dimethyl-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 1480.70 g/mol, XLogP of 1.95, 16 rotatable bonds, 15 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5R,8S,14S,17S,20S,23S,26S,29R,32S)-32-(4-aminobutyl)-5-carbamoyl-41-fluoro-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-(imidazolidin-4-ylmethyl)-14-[(4-methoxyphenyl)methyl]-8,29-dimethyl-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 166611896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).