2-[(5R,8S,14S,17S,20S,23S,26S,32S)-32-(4-aminobutyl)-5-carbamoyl-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-(1H-imidazol-4-ylmethyl)-7,13,16,19,22,25,28,31,34-nonaoxo-14-[(4-phenylphenyl)methyl]-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

C74H83F2N15O12S2 — CID 172636727

About 2-[(5R,8S,14S,17S,20S,23S,26S,32S)-32-(4-aminobutyl)-5-carbamoyl-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-(1H-imidazol-4-ylmethyl)-7,13,16,19,22,25,28,31,34-nonaoxo-14-[(4-phenylphenyl)methyl]-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,32S)-32-(4-aminobutyl)-5-carbamoyl-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-(1H-imidazol-4-ylmethyl)-7,13,16,19,22,25,28,31,34-nonaoxo-14-[(4-phenylphenyl)methyl]-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 172636727) has the molecular formula C74H83F2N15O12S2 and a molecular weight of 1476.70 g/mol. Its IUPAC name is 2-[(5R,8S,14S,17S,20S,23S,26S,32S)-32-(4-aminobutyl)-5-carbamoyl-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-(1H-imidazol-4-ylmethyl)-7,13,16,19,22,25,28,31,34-nonaoxo-14-[(4-phenylphenyl)methyl]-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,32S)-32-(4-aminobutyl)-5-carbamoyl-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-(1H-imidazol-4-ylmethyl)-7,13,16,19,22,25,28,31,34-nonaoxo-14-[(4-phenylphenyl)methyl]-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: 172636727
• Molecular Formula: C74H83F2N15O12S2
• Molecular Weight: 1476.70 g/mol
• Exact Mass: 1475.58
• IUPAC Name: 2-[(5R,8S,14S,17S,20S,23S,26S,32S)-32-(4-aminobutyl)-5-carbamoyl-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-(1H-imidazol-4-ylmethyl)-7,13,16,19,22,25,28,31,34-nonaoxo-14-[(4-phenylphenyl)methyl]-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: NCCCC[C@@H]1NC(=O)CCSCc2cccc(c2)CSC[C@@H](C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](Cc2c[nH]cn2)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)NC(=O)CNC1=O
• InChI: InChI=1S/C74H83F2N15O12S2/c75-49-18-20-54-52(30-49)47(34-80-54)28-57-69(98)86-58(29-48-35-81-55-21-19-50(76)31-53(48)55)70(99)88-60(33-66(94)95)72(101)87-59(32-51-36-79-41-83-51)71(100)89-61(27-42-14-16-46(17-15-42)45-10-2-1-3-11-45)74(103)91-24-7-13-63(91)73(102)90-62(67(78)96)40-105-39-44-9-6-8-43(26-44)38-104-25-22-64(92)84-56(12-4-5-23-77)68(97)82-37-65(93)85-57/h1-3,6,8-11,14-21,26,30-31,34-36,41,56-63,80-81H,4-5,7,12-13,22-25,27-29,32-33,37-40,77H2,(H2,78,96)(H,79,83)(H,82,97)(H,84,92)(H,85,93)(H,86,98)(H,87,101)(H,88,99)(H,89,100)(H,90,102)(H,94,95)/t56-,57-,58-,59-,60-,61-,62-,63-/m0/s1
• InChIKey: RFIRTMWSVGGQSM-QBMXCGCVSA-N
• XLogP: 3.75
• TPSA: 419.78 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1476.70
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	15

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-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-(1H-imidazol-4-ylmethyl)-7,13,16,19,22,25,28,31,34-nonaoxo-14-[(4-phenylphenyl)methyl]-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,32S)-32-(4-aminobutyl)-5-carbamoyl-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-(1H-imidazol-4-ylmethyl)-7,13,16,19,22,25,28,31,34-nonaoxo-14-[(4-phenylphenyl)methyl]-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 172636727) is 2-[(5R,8S,14S,17S,20S,23S,26S,32S)-32-(4-aminobutyl)-5-carbamoyl-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-(1H-imidazol-4-ylmethyl)-7,13,16,19,22,25,28,31,34-nonaoxo-14-[(4-phenylphenyl)methyl]-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,32S)-32-(4-aminobutyl)-5-carbamoyl-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-(1H-imidazol-4-ylmethyl)-7,13,16,19,22,25,28,31,34-nonaoxo-14-[(4-phenylphenyl)methyl]-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,32S)-32-(4-aminobutyl)-5-carbamoyl-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-(1H-imidazol-4-ylmethyl)-7,13,16,19,22,25,28,31,34-nonaoxo-14-[(4-phenylphenyl)methyl]-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 NCCCC[C@@H]1NC(=O)CCSCc2cccc(c2)CSC[C@@H](C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](Cc2c[nH]cn2)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)NC(=O)CNC1=O.

What is the InChIKey of 2-[(5R,8S,14S,17S,20S,23S,26S,32S)-32-(4-aminobutyl)-5-carbamoyl-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-(1H-imidazol-4-ylmethyl)-7,13,16,19,22,25,28,31,34-nonaoxo-14-[(4-phenylphenyl)methyl]-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 RFIRTMWSVGGQSM-QBMXCGCVSA-N. The full InChI is InChI=1S/C74H83F2N15O12S2/c75-49-18-20-54-52(30-49)47(34-80-54)28-57-69(98)86-58(29-48-35-81-55-21-19-50(76)31-53(48)55)70(99)88-60(33-66(94)95)72(101)87-59(32-51-36-79-41-83-51)71(100)89-61(27-42-14-16-46(17-15-42)45-10-2-1-3-11-45)74(103)91-24-7-13-63(91)73(102)90-62(67(78)96)40-105-39-44-9-6-8-43(26-44)38-104-25-22-64(92)84-56(12-4-5-23-77)68(97)82-37-65(93)85-57/h1-3,6,8-11,14-21,26,30-31,34-36,41,56-63,80-81H,4-5,7,12-13,22-25,27-29,32-33,37-40,77H2,(H2,78,96)(H,79,83)(H,82,97)(H,84,92)(H,85,93)(H,86,98)(H,87,101)(H,88,99)(H,89,100)(H,90,102)(H,94,95)/t56-,57-,58-,59-,60-,61-,62-,63-/m0/s1.

What are the key properties of 2-[(5R,8S,14S,17S,20S,23S,26S,32S)-32-(4-aminobutyl)-5-carbamoyl-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-(1H-imidazol-4-ylmethyl)-7,13,16,19,22,25,28,31,34-nonaoxo-14-[(4-phenylphenyl)methyl]-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,32S)-32-(4-aminobutyl)-5-carbamoyl-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-(1H-imidazol-4-ylmethyl)-7,13,16,19,22,25,28,31,34-nonaoxo-14-[(4-phenylphenyl)methyl]-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 1476.70 g/mol, XLogP of 3.75, 16 rotatable bonds, 14 hydrogen bond donors, and 15 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-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-(1H-imidazol-4-ylmethyl)-7,13,16,19,22,25,28,31,34-nonaoxo-14-[(4-phenylphenyl)methyl]-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 172636727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).