(3S,6S,12S,15S,18S,20S,24S,27S,30R,33S,36S)-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-36-(3-methylbutanoylamino)-5,11,14,17,23,26,29,32,35,38-decaoxo-42-oxa-4,10,13,16,22,25,28,31,34,39-decazatetracyclo[41.2.2.06,10.018,22]heptatetraconta-1(46),43(47),44-triene-3-carboxamide

C76H96F3N15O15 — CID 166611982

IUPAC(3S,6S,12S,15S,18S,20S,24S,27S,30R,33S,36S)-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-36-(3-methylbutanoylamino)-5,11,14,17,23,26,29,32,35,38-decaoxo-42-oxa-4,10,13,16,22,25,28,31,34,39-decazatetracyclo[41.2.2.06,10.018,22]heptatetraconta-1(46),43(47),44-triene-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(=O)CC(C)C)CC(=O)NCCOc3ccc(cc3)C[C@@H](C(N)=O)NC(=O)[C@]3(C)CCCN3C2=O)cc1
InChIInChI=1S/C76H96F3N15O15/c1-40(2)28-64(97)86-59-36-63(96)82-25-27-109-51-19-13-43(14-20-51)29-57(66(81)98)91-75(107)76(5)23-9-26-94(76)74(106)60(30-44-11-17-50(108-6)18-12-44)90-72(104)65(42(4)95)92-71(103)62-35-49(79)39-93(62)73(105)61(32-46-38-84-55-22-16-48(78)34-53(46)55)89-69(101)58(31-45-37-83-54-21-15-47(77)33-52(45)54)88-67(99)41(3)85-68(100)56(87-70(59)102)10-7-8-24-80/h11-22,33-34,37-38,40-42,49,56-62,65,83-84,95H,7-10,23-32,35-36,39,80H2,1-6H3,(H2,81,98)(H,82,96)(H,85,100)(H,86,97)(H,87,102)(H,88,99)(H,89,101)(H,90,104)(H,91,107)(H,92,103)/t41-,42-,49+,56+,57+,58+,59+,60+,61+,62+,65+,76+/m1/s1
InChIKeyLYMYTGOIKDBELY-AZKMBLTKSA-N
MW1516.69 g/mol
LogP1.36
Rot. Bonds16

About (3S,6S,12S,15S,18S,20S,24S,27S,30R,33S,36S)-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-36-(3-methylbutanoylamino)-5,11,14,17,23,26,29,32,35,38-decaoxo-42-oxa-4,10,13,16,22,25,28,31,34,39-decazatetracyclo[41.2.2.06,10.018,22]heptatetraconta-1(46),43(47),44-triene-3-carboxamide

(3S,6S,12S,15S,18S,20S,24S,27S,30R,33S,36S)-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-36-(3-methylbutanoylamino)-5,11,14,17,23,26,29,32,35,38-decaoxo-42-oxa-4,10,13,16,22,25,28,31,34,39-decazatetracyclo[41.2.2.06,10.018,22]heptatetraconta-1(46),43(47),44-triene-3-carboxamide (PubChem CID 166611982) has the molecular formula C76H96F3N15O15 and a molecular weight of 1516.69 g/mol. Its IUPAC name is (3S,6S,12S,15S,18S,20S,24S,27S,30R,33S,36S)-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-36-(3-methylbutanoylamino)-5,11,14,17,23,26,29,32,35,38-decaoxo-42-oxa-4,10,13,16,22,25,28,31,34,39-decazatetracyclo[41.2.2.06,10.018,22]heptatetraconta-1(46),43(47),44-triene-3-carboxamide.

Molecular Properties

Compound Name(3S,6S,12S,15S,18S,20S,24S,27S,30R,33S,36S)-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-36-(3-methylbutanoylamino)-5,11,14,17,23,26,29,32,35,38-decaoxo-42-oxa-4,10,13,16,22,25,28,31,34,39-decazatetracyclo[41.2.2.06,10.018,22]heptatetraconta-1(46),43(47),44-triene-3-carboxamide
PubChem CID166611982
Molecular FormulaC76H96F3N15O15
Molecular Weight1516.69 g/mol
Exact Mass1515.72
IUPAC Name(3S,6S,12S,15S,18S,20S,24S,27S,30R,33S,36S)-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-36-(3-methylbutanoylamino)-5,11,14,17,23,26,29,32,35,38-decaoxo-42-oxa-4,10,13,16,22,25,28,31,34,39-decazatetracyclo[41.2.2.06,10.018,22]heptatetraconta-1(46),43(47),44-triene-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(=O)CC(C)C)CC(=O)NCCOc3ccc(cc3)C[C@@H](C(N)=O)NC(=O)[C@]3(C)CCCN3C2=O)cc1
InChIInChI=1S/C76H96F3N15O15/c1-40(2)28-64(97)86-59-36-63(96)82-25-27-109-51-19-13-43(14-20-51)29-57(66(81)98)91-75(107)76(5)23-9-26-94(76)74(106)60(30-44-11-17-50(108-6)18-12-44)90-72(104)65(42(4)95)92-71(103)62-35-49(79)39-93(62)73(105)61(32-46-38-84-55-22-16-48(78)34-53(46)55)89-69(101)58(31-45-37-83-54-21-15-47(77)33-52(45)54)88-67(99)41(3)85-68(100)56(87-70(59)102)10-7-8-24-80/h11-22,33-34,37-38,40-42,49,56-62,65,83-84,95H,7-10,23-32,35-36,39,80H2,1-6H3,(H2,81,98)(H,82,96)(H,85,100)(H,86,97)(H,87,102)(H,88,99)(H,89,101)(H,90,104)(H,91,107)(H,92,103)/t41-,42-,49+,56+,57+,58+,59+,60+,61+,62+,65+,76+/m1/s1
InChIKeyLYMYTGOIKDBELY-AZKMBLTKSA-N
XLogP1.36
TPSA441.90 Ų
H-Bond Donors14
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001516.69
LogP ≤ 51.36
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze (3S,6S,12S,15S,18S,20S,24S,27S,30R,33S,36S)-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-36-(3-methylbutanoylamino)-5,11,14,17,23,26,29,32,35,38-decaoxo-42-oxa-4,10,13,16,22,25,28,31,34,39-decazatetracyclo[41.2.2.06,10.018,22]heptatetraconta-1(46),43(47),44-triene-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)-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-36-(3-methylbutanoylamino)-5,11,14,17,23,26,29,32,35,38-decaoxo-42-oxa-4,10,13,16,22,25,28,31,34,39-decazatetracyclo[41.2.2.06,10.018,22]heptatetraconta-1(46),43(47),44-triene-3-carboxamide?
The IUPAC name of (3S,6S,12S,15S,18S,20S,24S,27S,30R,33S,36S)-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-36-(3-methylbutanoylamino)-5,11,14,17,23,26,29,32,35,38-decaoxo-42-oxa-4,10,13,16,22,25,28,31,34,39-decazatetracyclo[41.2.2.06,10.018,22]heptatetraconta-1(46),43(47),44-triene-3-carboxamide (CID 166611982) is (3S,6S,12S,15S,18S,20S,24S,27S,30R,33S,36S)-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-36-(3-methylbutanoylamino)-5,11,14,17,23,26,29,32,35,38-decaoxo-42-oxa-4,10,13,16,22,25,28,31,34,39-decazatetracyclo[41.2.2.06,10.018,22]heptatetraconta-1(46),43(47),44-triene-3-carboxamide.
What is the SMILES notation for (3S,6S,12S,15S,18S,20S,24S,27S,30R,33S,36S)-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-36-(3-methylbutanoylamino)-5,11,14,17,23,26,29,32,35,38-decaoxo-42-oxa-4,10,13,16,22,25,28,31,34,39-decazatetracyclo[41.2.2.06,10.018,22]heptatetraconta-1(46),43(47),44-triene-3-carboxamide?
The canonical SMILES for (3S,6S,12S,15S,18S,20S,24S,27S,30R,33S,36S)-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-36-(3-methylbutanoylamino)-5,11,14,17,23,26,29,32,35,38-decaoxo-42-oxa-4,10,13,16,22,25,28,31,34,39-decazatetracyclo[41.2.2.06,10.018,22]heptatetraconta-1(46),43(47),44-triene-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(=O)CC(C)C)CC(=O)NCCOc3ccc(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)-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-36-(3-methylbutanoylamino)-5,11,14,17,23,26,29,32,35,38-decaoxo-42-oxa-4,10,13,16,22,25,28,31,34,39-decazatetracyclo[41.2.2.06,10.018,22]heptatetraconta-1(46),43(47),44-triene-3-carboxamide?
The InChIKey is LYMYTGOIKDBELY-AZKMBLTKSA-N. The full InChI is InChI=1S/C76H96F3N15O15/c1-40(2)28-64(97)86-59-36-63(96)82-25-27-109-51-19-13-43(14-20-51)29-57(66(81)98)91-75(107)76(5)23-9-26-94(76)74(106)60(30-44-11-17-50(108-6)18-12-44)90-72(104)65(42(4)95)92-71(103)62-35-49(79)39-93(62)73(105)61(32-46-38-84-55-22-16-48(78)34-53(46)55)89-69(101)58(31-45-37-83-54-21-15-47(77)33-52(45)54)88-67(99)41(3)85-68(100)56(87-70(59)102)10-7-8-24-80/h11-22,33-34,37-38,40-42,49,56-62,65,83-84,95H,7-10,23-32,35-36,39,80H2,1-6H3,(H2,81,98)(H,82,96)(H,85,100)(H,86,97)(H,87,102)(H,88,99)(H,89,101)(H,90,104)(H,91,107)(H,92,103)/t41-,42-,49+,56+,57+,58+,59+,60+,61+,62+,65+,76+/m1/s1.
What are the key properties of (3S,6S,12S,15S,18S,20S,24S,27S,30R,33S,36S)-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-36-(3-methylbutanoylamino)-5,11,14,17,23,26,29,32,35,38-decaoxo-42-oxa-4,10,13,16,22,25,28,31,34,39-decazatetracyclo[41.2.2.06,10.018,22]heptatetraconta-1(46),43(47),44-triene-3-carboxamide?
(3S,6S,12S,15S,18S,20S,24S,27S,30R,33S,36S)-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-36-(3-methylbutanoylamino)-5,11,14,17,23,26,29,32,35,38-decaoxo-42-oxa-4,10,13,16,22,25,28,31,34,39-decazatetracyclo[41.2.2.06,10.018,22]heptatetraconta-1(46),43(47),44-triene-3-carboxamide has a molecular weight of 1516.69 g/mol, XLogP of 1.36, 16 rotatable bonds, 14 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,12S,15S,18S,20S,24S,27S,30R,33S,36S)-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-36-(3-methylbutanoylamino)-5,11,14,17,23,26,29,32,35,38-decaoxo-42-oxa-4,10,13,16,22,25,28,31,34,39-decazatetracyclo[41.2.2.06,10.018,22]heptatetraconta-1(46),43(47),44-triene-3-carboxamide is sourced from PubChem (CID 166611982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).