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

C68H80F2N12O13S2 — CID 163774139

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

2-[(2'R,5R,8S,14S,20S,23S,32S)-32-(4-aminobutyl)-5-carbamoyl-2'-(5-fluoro-1H-indol-3-yl)-23-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17,17-dimethyl-7,13,16,19,22,25,28,31,34-nonaoxospiro[3,37-dithia-12,15,18,21,24,27,30,33-octazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-triene-26,1'-cyclopropane]-20-yl]acetic acid (PubChem CID 163774139) has the molecular formula C68H80F2N12O13S2 and a molecular weight of 1375.59 g/mol. Its IUPAC name is 2-[(2'R,5R,8S,14S,20S,23S,32S)-32-(4-aminobutyl)-5-carbamoyl-2'-(5-fluoro-1H-indol-3-yl)-23-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17,17-dimethyl-7,13,16,19,22,25,28,31,34-nonaoxospiro[3,37-dithia-12,15,18,21,24,27,30,33-octazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-triene-26,1'-cyclopropane]-20-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2'R,5R,8S,14S,20S,23S,32S)-32-(4-aminobutyl)-5-carbamoyl-2'-(5-fluoro-1H-indol-3-yl)-23-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17,17-dimethyl-7,13,16,19,22,25,28,31,34-nonaoxospiro[3,37-dithia-12,15,18,21,24,27,30,33-octazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-triene-26,1'-cyclopropane]-20-yl]acetic acid
• PubChem CID: 163774139
• Molecular Formula: C68H80F2N12O13S2
• Molecular Weight: 1375.59 g/mol
• Exact Mass: 1374.54
• IUPAC Name: 2-[(2'R,5R,8S,14S,20S,23S,32S)-32-(4-aminobutyl)-5-carbamoyl-2'-(5-fluoro-1H-indol-3-yl)-23-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17,17-dimethyl-7,13,16,19,22,25,28,31,34-nonaoxospiro[3,37-dithia-12,15,18,21,24,27,30,33-octazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-triene-26,1'-cyclopropane]-20-yl]acetic acid
• SMILES: CC1(C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC(=O)C2(C[C@@H]2c2c[nH]c3ccc(F)cc23)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CCSCc2cccc(c2)CSC[C@@H](C(N)=O)CC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC1=O
• InChI: InChI=1S/C68H80F2N12O13S2/c1-67(2)65(94)79-54(24-37-11-15-44(83)16-12-37)64(93)82-21-6-10-55(82)56(84)26-41(60(72)89)36-97-35-39-8-5-7-38(23-39)34-96-22-19-57(85)76-51(9-3-4-20-71)61(90)75-33-58(86)80-68(30-48(68)47-32-74-50-18-14-43(70)28-46(47)50)66(95)78-52(62(91)77-53(29-59(87)88)63(92)81-67)25-40-31-73-49-17-13-42(69)27-45(40)49/h5,7-8,11-18,23,27-28,31-32,41,48,51-55,73-74,83H,3-4,6,9-10,19-22,24-26,29-30,33-36,71H2,1-2H3,(H2,72,89)(H,75,90)(H,76,85)(H,77,91)(H,78,95)(H,79,94)(H,80,86)(H,81,92)(H,87,88)/t41-,48+,51-,52-,53-,54-,55-,68?/m0/s1
• InChIKey: MIYKJSIUCQNHJS-JXIGDFBYSA-N
• XLogP: 3.64
• TPSA: 399.30 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1375.59
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	13
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-[(2'R,5R,8S,14S,20S,23S,32S)-32-(4-aminobutyl)-5-carbamoyl-2'-(5-fluoro-1H-indol-3-yl)-23-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17,17-dimethyl-7,13,16,19,22,25,28,31,34-nonaoxospiro[3,37-dithia-12,15,18,21,24,27,30,33-octazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-triene-26,1'-cyclopropane]-20-yl]acetic acid?

The IUPAC name of 2-[(2'R,5R,8S,14S,20S,23S,32S)-32-(4-aminobutyl)-5-carbamoyl-2'-(5-fluoro-1H-indol-3-yl)-23-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17,17-dimethyl-7,13,16,19,22,25,28,31,34-nonaoxospiro[3,37-dithia-12,15,18,21,24,27,30,33-octazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-triene-26,1'-cyclopropane]-20-yl]acetic acid (CID 163774139) is 2-[(2'R,5R,8S,14S,20S,23S,32S)-32-(4-aminobutyl)-5-carbamoyl-2'-(5-fluoro-1H-indol-3-yl)-23-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17,17-dimethyl-7,13,16,19,22,25,28,31,34-nonaoxospiro[3,37-dithia-12,15,18,21,24,27,30,33-octazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-triene-26,1'-cyclopropane]-20-yl]acetic acid.

What is the SMILES notation for 2-[(2'R,5R,8S,14S,20S,23S,32S)-32-(4-aminobutyl)-5-carbamoyl-2'-(5-fluoro-1H-indol-3-yl)-23-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17,17-dimethyl-7,13,16,19,22,25,28,31,34-nonaoxospiro[3,37-dithia-12,15,18,21,24,27,30,33-octazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-triene-26,1'-cyclopropane]-20-yl]acetic acid?

The canonical SMILES for 2-[(2'R,5R,8S,14S,20S,23S,32S)-32-(4-aminobutyl)-5-carbamoyl-2'-(5-fluoro-1H-indol-3-yl)-23-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17,17-dimethyl-7,13,16,19,22,25,28,31,34-nonaoxospiro[3,37-dithia-12,15,18,21,24,27,30,33-octazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-triene-26,1'-cyclopropane]-20-yl]acetic acid is CC1(C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC(=O)C2(C[C@@H]2c2c[nH]c3ccc(F)cc23)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CCSCc2cccc(c2)CSC[C@@H](C(N)=O)CC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC1=O.

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

The InChIKey is MIYKJSIUCQNHJS-JXIGDFBYSA-N. The full InChI is InChI=1S/C68H80F2N12O13S2/c1-67(2)65(94)79-54(24-37-11-15-44(83)16-12-37)64(93)82-21-6-10-55(82)56(84)26-41(60(72)89)36-97-35-39-8-5-7-38(23-39)34-96-22-19-57(85)76-51(9-3-4-20-71)61(90)75-33-58(86)80-68(30-48(68)47-32-74-50-18-14-43(70)28-46(47)50)66(95)78-52(62(91)77-53(29-59(87)88)63(92)81-67)25-40-31-73-49-17-13-42(69)27-45(40)49/h5,7-8,11-18,23,27-28,31-32,41,48,51-55,73-74,83H,3-4,6,9-10,19-22,24-26,29-30,33-36,71H2,1-2H3,(H2,72,89)(H,75,90)(H,76,85)(H,77,91)(H,78,95)(H,79,94)(H,80,86)(H,81,92)(H,87,88)/t41-,48+,51-,52-,53-,54-,55-,68?/m0/s1.

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

2-[(2'R,5R,8S,14S,20S,23S,32S)-32-(4-aminobutyl)-5-carbamoyl-2'-(5-fluoro-1H-indol-3-yl)-23-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17,17-dimethyl-7,13,16,19,22,25,28,31,34-nonaoxospiro[3,37-dithia-12,15,18,21,24,27,30,33-octazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-triene-26,1'-cyclopropane]-20-yl]acetic acid has a molecular weight of 1375.59 g/mol, XLogP of 3.64, 12 rotatable bonds, 13 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2'R,5R,8S,14S,20S,23S,32S)-32-(4-aminobutyl)-5-carbamoyl-2'-(5-fluoro-1H-indol-3-yl)-23-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17,17-dimethyl-7,13,16,19,22,25,28,31,34-nonaoxospiro[3,37-dithia-12,15,18,21,24,27,30,33-octazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-triene-26,1'-cyclopropane]-20-yl]acetic acid is sourced from PubChem (CID 163774139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).