(5R,8S,14S,24S,27S,30R,33S)-33-(4-aminobutyl)-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-8,21,30-trimethyl-7,13,16,23,26,29,32,35-octaoxo-3,38,45-trithia-6,12,15,19,22,25,28,31,34-nonazatetracyclo[38.3.1.117,20.08,12]pentatetraconta-1(43),17,19,40(44),41-pentaene-5-carboxamide

C66H77F2N13O10S3 — CID 166612048

IUPAC(5R,8S,14S,24S,27S,30R,33S)-33-(4-aminobutyl)-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-8,21,30-trimethyl-7,13,16,23,26,29,32,35-octaoxo-3,38,45-trithia-6,12,15,19,22,25,28,31,34-nonazatetracyclo[38.3.1.117,20.08,12]pentatetraconta-1(43),17,19,40(44),41-pentaene-5-carboxamide
SMILESCC1NC(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC(=O)[C@@H](C)NC(=O)[C@H](CCCCN)NC(=O)CCSCc2cccc(c2)CSC[C@@H](C(N)=O)NC(=O)[C@]2(C)CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)c2cnc1s2
InChIInChI=1S/C66H77F2N13O10S3/c1-36-58(85)77-52(27-42-31-72-49-18-14-44(68)29-47(42)49)61(88)78-51(26-41-30-71-48-17-13-43(67)28-46(41)48)60(87)75-37(2)63-73-32-55(94-63)62(89)79-53(25-38-11-15-45(82)16-12-38)64(90)81-22-7-20-66(81,3)65(91)80-54(57(70)84)35-93-34-40-9-6-8-39(24-40)33-92-23-19-56(83)76-50(59(86)74-36)10-4-5-21-69/h6,8-9,11-18,24,28-32,36-37,50-54,71-72,82H,4-5,7,10,19-23,25-27,33-35,69H2,1-3H3,(H2,70,84)(H,74,86)(H,75,87)(H,76,83)(H,77,85)(H,78,88)(H,79,89)(H,80,91)/t36-,37?,50+,51+,52+,53+,54+,66+/m1/s1
InChIKeyJGLBVZXAFLSBCU-LCWXLSDSSA-N
MW1346.62 g/mol
LogP5.10
Rot. Bonds11

About (5R,8S,14S,24S,27S,30R,33S)-33-(4-aminobutyl)-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-8,21,30-trimethyl-7,13,16,23,26,29,32,35-octaoxo-3,38,45-trithia-6,12,15,19,22,25,28,31,34-nonazatetracyclo[38.3.1.117,20.08,12]pentatetraconta-1(43),17,19,40(44),41-pentaene-5-carboxamide

(5R,8S,14S,24S,27S,30R,33S)-33-(4-aminobutyl)-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-8,21,30-trimethyl-7,13,16,23,26,29,32,35-octaoxo-3,38,45-trithia-6,12,15,19,22,25,28,31,34-nonazatetracyclo[38.3.1.117,20.08,12]pentatetraconta-1(43),17,19,40(44),41-pentaene-5-carboxamide (PubChem CID 166612048) has the molecular formula C66H77F2N13O10S3 and a molecular weight of 1346.62 g/mol. Its IUPAC name is (5R,8S,14S,24S,27S,30R,33S)-33-(4-aminobutyl)-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-8,21,30-trimethyl-7,13,16,23,26,29,32,35-octaoxo-3,38,45-trithia-6,12,15,19,22,25,28,31,34-nonazatetracyclo[38.3.1.117,20.08,12]pentatetraconta-1(43),17,19,40(44),41-pentaene-5-carboxamide.

Molecular Properties

Compound Name(5R,8S,14S,24S,27S,30R,33S)-33-(4-aminobutyl)-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-8,21,30-trimethyl-7,13,16,23,26,29,32,35-octaoxo-3,38,45-trithia-6,12,15,19,22,25,28,31,34-nonazatetracyclo[38.3.1.117,20.08,12]pentatetraconta-1(43),17,19,40(44),41-pentaene-5-carboxamide
PubChem CID166612048
Molecular FormulaC66H77F2N13O10S3
Molecular Weight1346.62 g/mol
Exact Mass1345.50
IUPAC Name(5R,8S,14S,24S,27S,30R,33S)-33-(4-aminobutyl)-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-8,21,30-trimethyl-7,13,16,23,26,29,32,35-octaoxo-3,38,45-trithia-6,12,15,19,22,25,28,31,34-nonazatetracyclo[38.3.1.117,20.08,12]pentatetraconta-1(43),17,19,40(44),41-pentaene-5-carboxamide
SMILESCC1NC(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC(=O)[C@@H](C)NC(=O)[C@H](CCCCN)NC(=O)CCSCc2cccc(c2)CSC[C@@H](C(N)=O)NC(=O)[C@]2(C)CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)c2cnc1s2
InChIInChI=1S/C66H77F2N13O10S3/c1-36-58(85)77-52(27-42-31-72-49-18-14-44(68)29-47(42)49)61(88)78-51(26-41-30-71-48-17-13-43(67)28-46(41)48)60(87)75-37(2)63-73-32-55(94-63)62(89)79-53(25-38-11-15-45(82)16-12-38)64(90)81-22-7-20-66(81,3)65(91)80-54(57(70)84)35-93-34-40-9-6-8-39(24-40)33-92-23-19-56(83)76-50(59(86)74-36)10-4-5-21-69/h6,8-9,11-18,24,28-32,36-37,50-54,71-72,82H,4-5,7,10,19-23,25-27,33-35,69H2,1-3H3,(H2,70,84)(H,74,86)(H,75,87)(H,76,83)(H,77,85)(H,78,88)(H,79,89)(H,80,91)/t36-,37?,50+,51+,52+,53+,54+,66+/m1/s1
InChIKeyJGLBVZXAFLSBCU-LCWXLSDSSA-N
XLogP5.10
TPSA357.82 Ų
H-Bond Donors12
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms94
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001346.62
LogP ≤ 55.10
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (5R,8S,14S,24S,27S,30R,33S)-33-(4-aminobutyl)-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-8,21,30-trimethyl-7,13,16,23,26,29,32,35-octaoxo-3,38,45-trithia-6,12,15,19,22,25,28,31,34-nonazatetracyclo[38.3.1.117,20.08,12]pentatetraconta-1(43),17,19,40(44),41-pentaene-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,8S,14S,24S,27S,30R,33S)-33-(4-aminobutyl)-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-8,21,30-trimethyl-7,13,16,23,26,29,32,35-octaoxo-3,38,45-trithia-6,12,15,19,22,25,28,31,34-nonazatetracyclo[38.3.1.117,20.08,12]pentatetraconta-1(43),17,19,40(44),41-pentaene-5-carboxamide?
The IUPAC name of (5R,8S,14S,24S,27S,30R,33S)-33-(4-aminobutyl)-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-8,21,30-trimethyl-7,13,16,23,26,29,32,35-octaoxo-3,38,45-trithia-6,12,15,19,22,25,28,31,34-nonazatetracyclo[38.3.1.117,20.08,12]pentatetraconta-1(43),17,19,40(44),41-pentaene-5-carboxamide (CID 166612048) is (5R,8S,14S,24S,27S,30R,33S)-33-(4-aminobutyl)-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-8,21,30-trimethyl-7,13,16,23,26,29,32,35-octaoxo-3,38,45-trithia-6,12,15,19,22,25,28,31,34-nonazatetracyclo[38.3.1.117,20.08,12]pentatetraconta-1(43),17,19,40(44),41-pentaene-5-carboxamide.
What is the SMILES notation for (5R,8S,14S,24S,27S,30R,33S)-33-(4-aminobutyl)-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-8,21,30-trimethyl-7,13,16,23,26,29,32,35-octaoxo-3,38,45-trithia-6,12,15,19,22,25,28,31,34-nonazatetracyclo[38.3.1.117,20.08,12]pentatetraconta-1(43),17,19,40(44),41-pentaene-5-carboxamide?
The canonical SMILES for (5R,8S,14S,24S,27S,30R,33S)-33-(4-aminobutyl)-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-8,21,30-trimethyl-7,13,16,23,26,29,32,35-octaoxo-3,38,45-trithia-6,12,15,19,22,25,28,31,34-nonazatetracyclo[38.3.1.117,20.08,12]pentatetraconta-1(43),17,19,40(44),41-pentaene-5-carboxamide is CC1NC(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC(=O)[C@@H](C)NC(=O)[C@H](CCCCN)NC(=O)CCSCc2cccc(c2)CSC[C@@H](C(N)=O)NC(=O)[C@]2(C)CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)c2cnc1s2.
What is the InChIKey of (5R,8S,14S,24S,27S,30R,33S)-33-(4-aminobutyl)-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-8,21,30-trimethyl-7,13,16,23,26,29,32,35-octaoxo-3,38,45-trithia-6,12,15,19,22,25,28,31,34-nonazatetracyclo[38.3.1.117,20.08,12]pentatetraconta-1(43),17,19,40(44),41-pentaene-5-carboxamide?
The InChIKey is JGLBVZXAFLSBCU-LCWXLSDSSA-N. The full InChI is InChI=1S/C66H77F2N13O10S3/c1-36-58(85)77-52(27-42-31-72-49-18-14-44(68)29-47(42)49)61(88)78-51(26-41-30-71-48-17-13-43(67)28-46(41)48)60(87)75-37(2)63-73-32-55(94-63)62(89)79-53(25-38-11-15-45(82)16-12-38)64(90)81-22-7-20-66(81,3)65(91)80-54(57(70)84)35-93-34-40-9-6-8-39(24-40)33-92-23-19-56(83)76-50(59(86)74-36)10-4-5-21-69/h6,8-9,11-18,24,28-32,36-37,50-54,71-72,82H,4-5,7,10,19-23,25-27,33-35,69H2,1-3H3,(H2,70,84)(H,74,86)(H,75,87)(H,76,83)(H,77,85)(H,78,88)(H,79,89)(H,80,91)/t36-,37?,50+,51+,52+,53+,54+,66+/m1/s1.
What are the key properties of (5R,8S,14S,24S,27S,30R,33S)-33-(4-aminobutyl)-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-8,21,30-trimethyl-7,13,16,23,26,29,32,35-octaoxo-3,38,45-trithia-6,12,15,19,22,25,28,31,34-nonazatetracyclo[38.3.1.117,20.08,12]pentatetraconta-1(43),17,19,40(44),41-pentaene-5-carboxamide?
(5R,8S,14S,24S,27S,30R,33S)-33-(4-aminobutyl)-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-8,21,30-trimethyl-7,13,16,23,26,29,32,35-octaoxo-3,38,45-trithia-6,12,15,19,22,25,28,31,34-nonazatetracyclo[38.3.1.117,20.08,12]pentatetraconta-1(43),17,19,40(44),41-pentaene-5-carboxamide has a molecular weight of 1346.62 g/mol, XLogP of 5.10, 11 rotatable bonds, 12 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8S,14S,24S,27S,30R,33S)-33-(4-aminobutyl)-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-8,21,30-trimethyl-7,13,16,23,26,29,32,35-octaoxo-3,38,45-trithia-6,12,15,19,22,25,28,31,34-nonazatetracyclo[38.3.1.117,20.08,12]pentatetraconta-1(43),17,19,40(44),41-pentaene-5-carboxamide is sourced from PubChem (CID 166612048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).