(3S,6S,12S,15S,18S,20S,24S,27S,30R,33S,36S,40Z)-36-acetamido-33-(4-aminobutyl)-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,35-nonaoxo-4,10,13,16,22,25,28,31,34-nonazatetracyclo[41.2.2.06,10.018,22]heptatetraconta-1(46),40,43(47),44-tetraene-3-carboxamide

C75H93F3N14O13 — CID 162466119

IUPAC(3S,6S,12S,15S,18S,20S,24S,27S,30R,33S,36S,40Z)-36-acetamido-33-(4-aminobutyl)-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,35-nonaoxo-4,10,13,16,22,25,28,31,34-nonazatetracyclo[41.2.2.06,10.018,22]heptatetraconta-1(46),40,43(47),44-tetraene-3-carboxamide
SMILESCOc1ccc(C[C@@H]2NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]3C[C@H](F)CN3C(=O)[C@H](Cc3c[nH]c4ccc(F)cc34)NC(=O)[C@H](Cc3c[nH]c4ccc(F)cc34)NC(=O)[C@@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(C)=O)CCC/C=C/Cc3ccc(cc3)C[C@@H](C(N)=O)NC(=O)[C@]3(C)CCCN3C2=O)cc1
InChIInChI=1S/C75H93F3N14O13/c1-41-66(96)86-60(33-47-38-81-55-26-22-49(76)35-53(47)55)69(99)87-62(34-48-39-82-56-27-23-50(77)36-54(48)56)72(102)91-40-51(78)37-63(91)70(100)90-64(42(2)93)71(101)88-61(32-46-20-24-52(105-5)25-21-46)73(103)92-30-12-28-75(92,4)74(104)89-59(65(80)95)31-45-18-16-44(17-19-45)13-8-6-7-9-14-57(84-43(3)94)68(98)85-58(67(97)83-41)15-10-11-29-79/h6,8,16-27,35-36,38-39,41-42,51,57-64,81-82,93H,7,9-15,28-34,37,40,79H2,1-5H3,(H2,80,95)(H,83,97)(H,84,94)(H,85,98)(H,86,96)(H,87,99)(H,88,101)(H,89,104)(H,90,100)/b8-6+/t41-,42-,51+,57+,58+,59+,60+,61+,62+,63+,64+,75+/m1/s1
InChIKeyFPVNYESSTVOQMW-DLYXSUHVSA-N
MW1455.65 g/mol
LogP2.72
Rot. Bonds14

About (3S,6S,12S,15S,18S,20S,24S,27S,30R,33S,36S,40Z)-36-acetamido-33-(4-aminobutyl)-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,35-nonaoxo-4,10,13,16,22,25,28,31,34-nonazatetracyclo[41.2.2.06,10.018,22]heptatetraconta-1(46),40,43(47),44-tetraene-3-carboxamide

(3S,6S,12S,15S,18S,20S,24S,27S,30R,33S,36S,40Z)-36-acetamido-33-(4-aminobutyl)-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,35-nonaoxo-4,10,13,16,22,25,28,31,34-nonazatetracyclo[41.2.2.06,10.018,22]heptatetraconta-1(46),40,43(47),44-tetraene-3-carboxamide (PubChem CID 162466119) has the molecular formula C75H93F3N14O13 and a molecular weight of 1455.65 g/mol. Its IUPAC name is (3S,6S,12S,15S,18S,20S,24S,27S,30R,33S,36S,40Z)-36-acetamido-33-(4-aminobutyl)-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,35-nonaoxo-4,10,13,16,22,25,28,31,34-nonazatetracyclo[41.2.2.06,10.018,22]heptatetraconta-1(46),40,43(47),44-tetraene-3-carboxamide.

Molecular Properties

Compound Name(3S,6S,12S,15S,18S,20S,24S,27S,30R,33S,36S,40Z)-36-acetamido-33-(4-aminobutyl)-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,35-nonaoxo-4,10,13,16,22,25,28,31,34-nonazatetracyclo[41.2.2.06,10.018,22]heptatetraconta-1(46),40,43(47),44-tetraene-3-carboxamide
PubChem CID162466119
Molecular FormulaC75H93F3N14O13
Molecular Weight1455.65 g/mol
Exact Mass1454.70
IUPAC Name(3S,6S,12S,15S,18S,20S,24S,27S,30R,33S,36S,40Z)-36-acetamido-33-(4-aminobutyl)-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,35-nonaoxo-4,10,13,16,22,25,28,31,34-nonazatetracyclo[41.2.2.06,10.018,22]heptatetraconta-1(46),40,43(47),44-tetraene-3-carboxamide
SMILESCOc1ccc(C[C@@H]2NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]3C[C@H](F)CN3C(=O)[C@H](Cc3c[nH]c4ccc(F)cc34)NC(=O)[C@H](Cc3c[nH]c4ccc(F)cc34)NC(=O)[C@@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(C)=O)CCC/C=C/Cc3ccc(cc3)C[C@@H](C(N)=O)NC(=O)[C@]3(C)CCCN3C2=O)cc1
InChIInChI=1S/C75H93F3N14O13/c1-41-66(96)86-60(33-47-38-81-55-26-22-49(76)35-53(47)55)69(99)87-62(34-48-39-82-56-27-23-50(77)36-54(48)56)72(102)91-40-51(78)37-63(91)70(100)90-64(42(2)93)71(101)88-61(32-46-20-24-52(105-5)25-21-46)73(103)92-30-12-28-75(92,4)74(104)89-59(65(80)95)31-45-18-16-44(17-19-45)13-8-6-7-9-14-57(84-43(3)94)68(98)85-58(67(97)83-41)15-10-11-29-79/h6,8,16-27,35-36,38-39,41-42,51,57-64,81-82,93H,7,9-15,28-34,37,40,79H2,1-5H3,(H2,80,95)(H,83,97)(H,84,94)(H,85,98)(H,86,96)(H,87,99)(H,88,101)(H,89,104)(H,90,100)/b8-6+/t41-,42-,51+,57+,58+,59+,60+,61+,62+,63+,64+,75+/m1/s1
InChIKeyFPVNYESSTVOQMW-DLYXSUHVSA-N
XLogP2.72
TPSA403.57 Ų
H-Bond Donors13
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001455.65
LogP ≤ 52.72
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (3S,6S,12S,15S,18S,20S,24S,27S,30R,33S,36S,40Z)-36-acetamido-33-(4-aminobutyl)-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,35-nonaoxo-4,10,13,16,22,25,28,31,34-nonazatetracyclo[41.2.2.06,10.018,22]heptatetraconta-1(46),40,43(47),44-tetraene-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6S,12S,15S,18S,20S,24S,27S,30R,33S,36S,40Z)-36-acetamido-33-(4-aminobutyl)-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,35-nonaoxo-4,10,13,16,22,25,28,31,34-nonazatetracyclo[41.2.2.06,10.018,22]heptatetraconta-1(46),40,43(47),44-tetraene-3-carboxamide?
The IUPAC name of (3S,6S,12S,15S,18S,20S,24S,27S,30R,33S,36S,40Z)-36-acetamido-33-(4-aminobutyl)-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,35-nonaoxo-4,10,13,16,22,25,28,31,34-nonazatetracyclo[41.2.2.06,10.018,22]heptatetraconta-1(46),40,43(47),44-tetraene-3-carboxamide (CID 162466119) is (3S,6S,12S,15S,18S,20S,24S,27S,30R,33S,36S,40Z)-36-acetamido-33-(4-aminobutyl)-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,35-nonaoxo-4,10,13,16,22,25,28,31,34-nonazatetracyclo[41.2.2.06,10.018,22]heptatetraconta-1(46),40,43(47),44-tetraene-3-carboxamide.
What is the SMILES notation for (3S,6S,12S,15S,18S,20S,24S,27S,30R,33S,36S,40Z)-36-acetamido-33-(4-aminobutyl)-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,35-nonaoxo-4,10,13,16,22,25,28,31,34-nonazatetracyclo[41.2.2.06,10.018,22]heptatetraconta-1(46),40,43(47),44-tetraene-3-carboxamide?
The canonical SMILES for (3S,6S,12S,15S,18S,20S,24S,27S,30R,33S,36S,40Z)-36-acetamido-33-(4-aminobutyl)-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,35-nonaoxo-4,10,13,16,22,25,28,31,34-nonazatetracyclo[41.2.2.06,10.018,22]heptatetraconta-1(46),40,43(47),44-tetraene-3-carboxamide is COc1ccc(C[C@@H]2NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]3C[C@H](F)CN3C(=O)[C@H](Cc3c[nH]c4ccc(F)cc34)NC(=O)[C@H](Cc3c[nH]c4ccc(F)cc34)NC(=O)[C@@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(C)=O)CCC/C=C/Cc3ccc(cc3)C[C@@H](C(N)=O)NC(=O)[C@]3(C)CCCN3C2=O)cc1.
What is the InChIKey of (3S,6S,12S,15S,18S,20S,24S,27S,30R,33S,36S,40Z)-36-acetamido-33-(4-aminobutyl)-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,35-nonaoxo-4,10,13,16,22,25,28,31,34-nonazatetracyclo[41.2.2.06,10.018,22]heptatetraconta-1(46),40,43(47),44-tetraene-3-carboxamide?
The InChIKey is FPVNYESSTVOQMW-DLYXSUHVSA-N. The full InChI is InChI=1S/C75H93F3N14O13/c1-41-66(96)86-60(33-47-38-81-55-26-22-49(76)35-53(47)55)69(99)87-62(34-48-39-82-56-27-23-50(77)36-54(48)56)72(102)91-40-51(78)37-63(91)70(100)90-64(42(2)93)71(101)88-61(32-46-20-24-52(105-5)25-21-46)73(103)92-30-12-28-75(92,4)74(104)89-59(65(80)95)31-45-18-16-44(17-19-45)13-8-6-7-9-14-57(84-43(3)94)68(98)85-58(67(97)83-41)15-10-11-29-79/h6,8,16-27,35-36,38-39,41-42,51,57-64,81-82,93H,7,9-15,28-34,37,40,79H2,1-5H3,(H2,80,95)(H,83,97)(H,84,94)(H,85,98)(H,86,96)(H,87,99)(H,88,101)(H,89,104)(H,90,100)/b8-6+/t41-,42-,51+,57+,58+,59+,60+,61+,62+,63+,64+,75+/m1/s1.
What are the key properties of (3S,6S,12S,15S,18S,20S,24S,27S,30R,33S,36S,40Z)-36-acetamido-33-(4-aminobutyl)-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,35-nonaoxo-4,10,13,16,22,25,28,31,34-nonazatetracyclo[41.2.2.06,10.018,22]heptatetraconta-1(46),40,43(47),44-tetraene-3-carboxamide?
(3S,6S,12S,15S,18S,20S,24S,27S,30R,33S,36S,40Z)-36-acetamido-33-(4-aminobutyl)-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,35-nonaoxo-4,10,13,16,22,25,28,31,34-nonazatetracyclo[41.2.2.06,10.018,22]heptatetraconta-1(46),40,43(47),44-tetraene-3-carboxamide has a molecular weight of 1455.65 g/mol, XLogP of 2.72, 14 rotatable bonds, 13 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,12S,15S,18S,20S,24S,27S,30R,33S,36S,40Z)-36-acetamido-33-(4-aminobutyl)-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,35-nonaoxo-4,10,13,16,22,25,28,31,34-nonazatetracyclo[41.2.2.06,10.018,22]heptatetraconta-1(46),40,43(47),44-tetraene-3-carboxamide is sourced from PubChem (CID 162466119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).