2-[(5R,8S,14S,17S,20S,23S,26S,32S)-32-(4-aminobutyl)-5-carbamoyl-23,26-bis[(5-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-3-yl)methyl]-14-[(4-hydroxycyclohexyl)methyl]-17-(imidazolidin-4-ylmethyl)-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,21,24,27,30,33-nonazatetracyclo[37.5.3.08,12.042,46]heptatetraconta-1(45),39(47),40,42(46),43-pentaen-20-yl]acetic acid

C72H107F2N15O13S2 — CID 169069814

About 2-[(5R,8S,14S,17S,20S,23S,26S,32S)-32-(4-aminobutyl)-5-carbamoyl-23,26-bis[(5-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-3-yl)methyl]-14-[(4-hydroxycyclohexyl)methyl]-17-(imidazolidin-4-ylmethyl)-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,21,24,27,30,33-nonazatetracyclo[37.5.3.08,12.042,46]heptatetraconta-1(45),39(47),40,42(46),43-pentaen-20-yl]acetic acid

2-[(5R,8S,14S,17S,20S,23S,26S,32S)-32-(4-aminobutyl)-5-carbamoyl-23,26-bis[(5-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-3-yl)methyl]-14-[(4-hydroxycyclohexyl)methyl]-17-(imidazolidin-4-ylmethyl)-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,21,24,27,30,33-nonazatetracyclo[37.5.3.08,12.042,46]heptatetraconta-1(45),39(47),40,42(46),43-pentaen-20-yl]acetic acid (PubChem CID 169069814) has the molecular formula C72H107F2N15O13S2 and a molecular weight of 1492.87 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-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-3-yl)methyl]-14-[(4-hydroxycyclohexyl)methyl]-17-(imidazolidin-4-ylmethyl)-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,21,24,27,30,33-nonazatetracyclo[37.5.3.08,12.042,46]heptatetraconta-1(45),39(47),40,42(46),43-pentaen-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-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-3-yl)methyl]-14-[(4-hydroxycyclohexyl)methyl]-17-(imidazolidin-4-ylmethyl)-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,21,24,27,30,33-nonazatetracyclo[37.5.3.08,12.042,46]heptatetraconta-1(45),39(47),40,42(46),43-pentaen-20-yl]acetic acid
• PubChem CID: 169069814
• Molecular Formula: C72H107F2N15O13S2
• Molecular Weight: 1492.87 g/mol
• Exact Mass: 1491.76
• IUPAC Name: 2-[(5R,8S,14S,17S,20S,23S,26S,32S)-32-(4-aminobutyl)-5-carbamoyl-23,26-bis[(5-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-3-yl)methyl]-14-[(4-hydroxycyclohexyl)methyl]-17-(imidazolidin-4-ylmethyl)-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,21,24,27,30,33-nonazatetracyclo[37.5.3.08,12.042,46]heptatetraconta-1(45),39(47),40,42(46),43-pentaen-20-yl]acetic acid
• SMILES: NCCCC[C@@H]1NC(=O)CCSCc2ccc3ccc(cc3c2)CSC[C@@H](C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC2CCC(O)CC2)NC(=O)[C@H](CC2CNCN2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC2CNC3CCC(F)CC23)NC(=O)[C@H](CC2CNC3CCC(F)CC23)NC(=O)CNC1=O
• InChI: InChI=1S/C72H107F2N15O13S2/c73-46-12-16-52-50(27-46)44(31-78-52)25-55-67(97)84-56(26-45-32-79-53-17-13-47(74)28-51(45)53)68(98)86-58(30-64(93)94)70(100)85-57(29-48-33-77-38-81-48)69(99)87-59(24-39-8-14-49(90)15-9-39)72(102)89-20-3-5-61(89)71(101)88-60(65(76)95)37-104-36-41-7-11-42-10-6-40(22-43(42)23-41)35-103-21-18-62(91)82-54(4-1-2-19-75)66(96)80-34-63(92)83-55/h6-7,10-11,22-23,39,44-61,77-79,81,90H,1-5,8-9,12-21,24-38,75H2,(H2,76,95)(H,80,96)(H,82,91)(H,83,92)(H,84,97)(H,85,100)(H,86,98)(H,87,99)(H,88,101)(H,93,94)/t39?,44?,45?,46?,47?,48?,49?,50?,51?,52?,53?,54-,55-,56-,57-,58-,59-,60-,61-/m0/s1
• InChIKey: YJGWBTKUHSCHQN-UOAMBNOXSA-N
• XLogP: 0.38
• TPSA: 427.87 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 19
• Rotatable Bonds: 15
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1492.87
LogP ≤ 5	0.38
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	19

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-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-3-yl)methyl]-14-[(4-hydroxycyclohexyl)methyl]-17-(imidazolidin-4-ylmethyl)-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,21,24,27,30,33-nonazatetracyclo[37.5.3.08,12.042,46]heptatetraconta-1(45),39(47),40,42(46),43-pentaen-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-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-3-yl)methyl]-14-[(4-hydroxycyclohexyl)methyl]-17-(imidazolidin-4-ylmethyl)-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,21,24,27,30,33-nonazatetracyclo[37.5.3.08,12.042,46]heptatetraconta-1(45),39(47),40,42(46),43-pentaen-20-yl]acetic acid (CID 169069814) is 2-[(5R,8S,14S,17S,20S,23S,26S,32S)-32-(4-aminobutyl)-5-carbamoyl-23,26-bis[(5-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-3-yl)methyl]-14-[(4-hydroxycyclohexyl)methyl]-17-(imidazolidin-4-ylmethyl)-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,21,24,27,30,33-nonazatetracyclo[37.5.3.08,12.042,46]heptatetraconta-1(45),39(47),40,42(46),43-pentaen-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-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-3-yl)methyl]-14-[(4-hydroxycyclohexyl)methyl]-17-(imidazolidin-4-ylmethyl)-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,21,24,27,30,33-nonazatetracyclo[37.5.3.08,12.042,46]heptatetraconta-1(45),39(47),40,42(46),43-pentaen-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-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-3-yl)methyl]-14-[(4-hydroxycyclohexyl)methyl]-17-(imidazolidin-4-ylmethyl)-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,21,24,27,30,33-nonazatetracyclo[37.5.3.08,12.042,46]heptatetraconta-1(45),39(47),40,42(46),43-pentaen-20-yl]acetic acid is NCCCC[C@@H]1NC(=O)CCSCc2ccc3ccc(cc3c2)CSC[C@@H](C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC2CCC(O)CC2)NC(=O)[C@H](CC2CNCN2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC2CNC3CCC(F)CC23)NC(=O)[C@H](CC2CNC3CCC(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-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-3-yl)methyl]-14-[(4-hydroxycyclohexyl)methyl]-17-(imidazolidin-4-ylmethyl)-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,21,24,27,30,33-nonazatetracyclo[37.5.3.08,12.042,46]heptatetraconta-1(45),39(47),40,42(46),43-pentaen-20-yl]acetic acid?

The InChIKey is YJGWBTKUHSCHQN-UOAMBNOXSA-N. The full InChI is InChI=1S/C72H107F2N15O13S2/c73-46-12-16-52-50(27-46)44(31-78-52)25-55-67(97)84-56(26-45-32-79-53-17-13-47(74)28-51(45)53)68(98)86-58(30-64(93)94)70(100)85-57(29-48-33-77-38-81-48)69(99)87-59(24-39-8-14-49(90)15-9-39)72(102)89-20-3-5-61(89)71(101)88-60(65(76)95)37-104-36-41-7-11-42-10-6-40(22-43(42)23-41)35-103-21-18-62(91)82-54(4-1-2-19-75)66(96)80-34-63(92)83-55/h6-7,10-11,22-23,39,44-61,77-79,81,90H,1-5,8-9,12-21,24-38,75H2,(H2,76,95)(H,80,96)(H,82,91)(H,83,92)(H,84,97)(H,85,100)(H,86,98)(H,87,99)(H,88,101)(H,93,94)/t39?,44?,45?,46?,47?,48?,49?,50?,51?,52?,53?,54-,55-,56-,57-,58-,59-,60-,61-/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-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-3-yl)methyl]-14-[(4-hydroxycyclohexyl)methyl]-17-(imidazolidin-4-ylmethyl)-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,21,24,27,30,33-nonazatetracyclo[37.5.3.08,12.042,46]heptatetraconta-1(45),39(47),40,42(46),43-pentaen-20-yl]acetic acid?

2-[(5R,8S,14S,17S,20S,23S,26S,32S)-32-(4-aminobutyl)-5-carbamoyl-23,26-bis[(5-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-3-yl)methyl]-14-[(4-hydroxycyclohexyl)methyl]-17-(imidazolidin-4-ylmethyl)-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,21,24,27,30,33-nonazatetracyclo[37.5.3.08,12.042,46]heptatetraconta-1(45),39(47),40,42(46),43-pentaen-20-yl]acetic acid has a molecular weight of 1492.87 g/mol, XLogP of 0.38, 15 rotatable bonds, 16 hydrogen bond donors, and 19 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-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-3-yl)methyl]-14-[(4-hydroxycyclohexyl)methyl]-17-(imidazolidin-4-ylmethyl)-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,21,24,27,30,33-nonazatetracyclo[37.5.3.08,12.042,46]heptatetraconta-1(45),39(47),40,42(46),43-pentaen-20-yl]acetic acid is sourced from PubChem (CID 169069814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).