2-[(5R,8S,14S,17R,20S,23S,26R,32R)-32-(2-aminoethyl)-5-carbamoyl-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-8-methyl-7,13,16,19,22,25,28,31,34-nonaoxo-17-(3H-pyrrol-4-ylmethyl)-3,37-dithia-6,12,15,21,24,30,33-heptazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-20-yl]acetic acid

C70H80F2N12O13S2 — CID 157441157

About 2-[(5R,8S,14S,17R,20S,23S,26R,32R)-32-(2-aminoethyl)-5-carbamoyl-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-8-methyl-7,13,16,19,22,25,28,31,34-nonaoxo-17-(3H-pyrrol-4-ylmethyl)-3,37-dithia-6,12,15,21,24,30,33-heptazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-20-yl]acetic acid

2-[(5R,8S,14S,17R,20S,23S,26R,32R)-32-(2-aminoethyl)-5-carbamoyl-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-8-methyl-7,13,16,19,22,25,28,31,34-nonaoxo-17-(3H-pyrrol-4-ylmethyl)-3,37-dithia-6,12,15,21,24,30,33-heptazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-20-yl]acetic acid (PubChem CID 157441157) has the molecular formula C70H80F2N12O13S2 and a molecular weight of 1399.61 g/mol. Its IUPAC name is 2-[(5R,8S,14S,17R,20S,23S,26R,32R)-32-(2-aminoethyl)-5-carbamoyl-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-8-methyl-7,13,16,19,22,25,28,31,34-nonaoxo-17-(3H-pyrrol-4-ylmethyl)-3,37-dithia-6,12,15,21,24,30,33-heptazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-20-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(5R,8S,14S,17R,20S,23S,26R,32R)-32-(2-aminoethyl)-5-carbamoyl-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-8-methyl-7,13,16,19,22,25,28,31,34-nonaoxo-17-(3H-pyrrol-4-ylmethyl)-3,37-dithia-6,12,15,21,24,30,33-heptazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-20-yl]acetic acid
• PubChem CID: 157441157
• Molecular Formula: C70H80F2N12O13S2
• Molecular Weight: 1399.61 g/mol
• Exact Mass: 1398.54
• IUPAC Name: 2-[(5R,8S,14S,17R,20S,23S,26R,32R)-32-(2-aminoethyl)-5-carbamoyl-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-8-methyl-7,13,16,19,22,25,28,31,34-nonaoxo-17-(3H-pyrrol-4-ylmethyl)-3,37-dithia-6,12,15,21,24,30,33-heptazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-20-yl]acetic acid
• SMILES: C[C@@]12CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC1=CN=CC1)CC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1c[nH]c3ccc(F)cc13)NC(=O)[C@H](Cc1c[nH]c3ccc(F)cc13)CC(=O)CNC(=O)[C@@H](CCN)NC(=O)CCSCc1cccc(c1)CSC[C@@H](C(N)=O)NC2=O
• InChI: InChI=1S/C70H80F2N12O13S2/c1-70-17-3-20-84(70)68(96)58(24-39-6-10-49(85)11-7-39)82-64(92)43(23-40-15-19-75-32-40)28-60(87)56(31-62(89)90)80-67(95)57(27-46-34-77-54-13-9-48(72)30-52(46)54)81-65(93)44(25-45-33-76-53-12-8-47(71)29-51(45)53)26-50(86)35-78-66(94)55(14-18-73)79-61(88)16-21-98-36-41-4-2-5-42(22-41)37-99-38-59(63(74)91)83-69(70)97/h2,4-13,19,22,29-30,32-34,43-44,55-59,76-77,85H,3,14-18,20-21,23-28,31,35-38,73H2,1H3,(H2,74,91)(H,78,94)(H,79,88)(H,80,95)(H,81,93)(H,82,92)(H,83,97)(H,89,90)/t43-,44-,55-,56+,57+,58+,59+,70+/m1/s1
• InChIKey: BRROEBVYWLJYSK-XNQRCISRSA-N
• XLogP: 4.36
• TPSA: 399.63 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1399.61
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 2-[(5R,8S,14S,17R,20S,23S,26R,32R)-32-(2-aminoethyl)-5-carbamoyl-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-8-methyl-7,13,16,19,22,25,28,31,34-nonaoxo-17-(3H-pyrrol-4-ylmethyl)-3,37-dithia-6,12,15,21,24,30,33-heptazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-20-yl]acetic acid?

The IUPAC name of 2-[(5R,8S,14S,17R,20S,23S,26R,32R)-32-(2-aminoethyl)-5-carbamoyl-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-8-methyl-7,13,16,19,22,25,28,31,34-nonaoxo-17-(3H-pyrrol-4-ylmethyl)-3,37-dithia-6,12,15,21,24,30,33-heptazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-20-yl]acetic acid (CID 157441157) is 2-[(5R,8S,14S,17R,20S,23S,26R,32R)-32-(2-aminoethyl)-5-carbamoyl-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-8-methyl-7,13,16,19,22,25,28,31,34-nonaoxo-17-(3H-pyrrol-4-ylmethyl)-3,37-dithia-6,12,15,21,24,30,33-heptazatricyclo[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,17R,20S,23S,26R,32R)-32-(2-aminoethyl)-5-carbamoyl-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-8-methyl-7,13,16,19,22,25,28,31,34-nonaoxo-17-(3H-pyrrol-4-ylmethyl)-3,37-dithia-6,12,15,21,24,30,33-heptazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-20-yl]acetic acid?

The canonical SMILES for 2-[(5R,8S,14S,17R,20S,23S,26R,32R)-32-(2-aminoethyl)-5-carbamoyl-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-8-methyl-7,13,16,19,22,25,28,31,34-nonaoxo-17-(3H-pyrrol-4-ylmethyl)-3,37-dithia-6,12,15,21,24,30,33-heptazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-20-yl]acetic acid is C[C@@]12CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC1=CN=CC1)CC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1c[nH]c3ccc(F)cc13)NC(=O)[C@H](Cc1c[nH]c3ccc(F)cc13)CC(=O)CNC(=O)[C@@H](CCN)NC(=O)CCSCc1cccc(c1)CSC[C@@H](C(N)=O)NC2=O.

What is the InChIKey of 2-[(5R,8S,14S,17R,20S,23S,26R,32R)-32-(2-aminoethyl)-5-carbamoyl-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-8-methyl-7,13,16,19,22,25,28,31,34-nonaoxo-17-(3H-pyrrol-4-ylmethyl)-3,37-dithia-6,12,15,21,24,30,33-heptazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-20-yl]acetic acid?

The InChIKey is BRROEBVYWLJYSK-XNQRCISRSA-N. The full InChI is InChI=1S/C70H80F2N12O13S2/c1-70-17-3-20-84(70)68(96)58(24-39-6-10-49(85)11-7-39)82-64(92)43(23-40-15-19-75-32-40)28-60(87)56(31-62(89)90)80-67(95)57(27-46-34-77-54-13-9-48(72)30-52(46)54)81-65(93)44(25-45-33-76-53-12-8-47(71)29-51(45)53)26-50(86)35-78-66(94)55(14-18-73)79-61(88)16-21-98-36-41-4-2-5-42(22-41)37-99-38-59(63(74)91)83-69(70)97/h2,4-13,19,22,29-30,32-34,43-44,55-59,76-77,85H,3,14-18,20-21,23-28,31,35-38,73H2,1H3,(H2,74,91)(H,78,94)(H,79,88)(H,80,95)(H,81,93)(H,82,92)(H,83,97)(H,89,90)/t43-,44-,55-,56+,57+,58+,59+,70+/m1/s1.

What are the key properties of 2-[(5R,8S,14S,17R,20S,23S,26R,32R)-32-(2-aminoethyl)-5-carbamoyl-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-8-methyl-7,13,16,19,22,25,28,31,34-nonaoxo-17-(3H-pyrrol-4-ylmethyl)-3,37-dithia-6,12,15,21,24,30,33-heptazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-20-yl]acetic acid?

2-[(5R,8S,14S,17R,20S,23S,26R,32R)-32-(2-aminoethyl)-5-carbamoyl-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-8-methyl-7,13,16,19,22,25,28,31,34-nonaoxo-17-(3H-pyrrol-4-ylmethyl)-3,37-dithia-6,12,15,21,24,30,33-heptazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-20-yl]acetic acid has a molecular weight of 1399.61 g/mol, XLogP of 4.36, 13 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5R,8S,14S,17R,20S,23S,26R,32R)-32-(2-aminoethyl)-5-carbamoyl-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-8-methyl-7,13,16,19,22,25,28,31,34-nonaoxo-17-(3H-pyrrol-4-ylmethyl)-3,37-dithia-6,12,15,21,24,30,33-heptazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-20-yl]acetic acid is sourced from PubChem (CID 157441157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).