(3S,6S,12S,15S,18S,20S,24S,27S,30R,33S,36S)-33-(4-aminobutyl)-36-[(2-cyclopropylacetyl)amino]-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,35,38-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

C76H94F3N15O15 — CID 166611983

IUPAC(3S,6S,12S,15S,18S,20S,24S,27S,30R,33S,36S)-33-(4-aminobutyl)-36-[(2-cyclopropylacetyl)amino]-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,35,38-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)CC3CC3)CC(=O)NCCOc3ccc(cc3)C[C@@H](C(N)=O)NC(=O)[C@]3(C)CCCN3C2=O)cc1
InChIInChI=1S/C76H94F3N15O15/c1-40-67(99)88-58(31-45-37-83-54-21-15-47(77)33-52(45)54)69(101)89-61(32-46-38-84-55-22-16-48(78)34-53(46)55)73(105)93-39-49(79)35-62(93)71(103)92-65(41(2)95)72(104)90-60(29-43-11-17-50(108-4)18-12-43)74(106)94-26-7-23-76(94,3)75(107)91-57(66(81)98)28-42-13-19-51(20-14-42)109-27-25-82-63(96)36-59(86-64(97)30-44-9-10-44)70(102)87-56(68(100)85-40)8-5-6-24-80/h11-22,33-34,37-38,40-41,44,49,56-62,65,83-84,95H,5-10,23-32,35-36,39,80H2,1-4H3,(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)/t40-,41-,49+,56+,57+,58+,59+,60+,61+,62+,65+,76+/m1/s1
InChIKeyFIGQUGWNWAGSMX-WNOBRBLDSA-N
MW1514.67 g/mol
LogP1.12
Rot. Bonds16

About (3S,6S,12S,15S,18S,20S,24S,27S,30R,33S,36S)-33-(4-aminobutyl)-36-[(2-cyclopropylacetyl)amino]-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,35,38-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)-36-[(2-cyclopropylacetyl)amino]-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,35,38-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 166611983) has the molecular formula C76H94F3N15O15 and a molecular weight of 1514.67 g/mol. Its IUPAC name is (3S,6S,12S,15S,18S,20S,24S,27S,30R,33S,36S)-33-(4-aminobutyl)-36-[(2-cyclopropylacetyl)amino]-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,35,38-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)-36-[(2-cyclopropylacetyl)amino]-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,35,38-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 CID166611983
Molecular FormulaC76H94F3N15O15
Molecular Weight1514.67 g/mol
Exact Mass1513.70
IUPAC Name(3S,6S,12S,15S,18S,20S,24S,27S,30R,33S,36S)-33-(4-aminobutyl)-36-[(2-cyclopropylacetyl)amino]-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,35,38-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)CC3CC3)CC(=O)NCCOc3ccc(cc3)C[C@@H](C(N)=O)NC(=O)[C@]3(C)CCCN3C2=O)cc1
InChIInChI=1S/C76H94F3N15O15/c1-40-67(99)88-58(31-45-37-83-54-21-15-47(77)33-52(45)54)69(101)89-61(32-46-38-84-55-22-16-48(78)34-53(46)55)73(105)93-39-49(79)35-62(93)71(103)92-65(41(2)95)72(104)90-60(29-43-11-17-50(108-4)18-12-43)74(106)94-26-7-23-76(94,3)75(107)91-57(66(81)98)28-42-13-19-51(20-14-42)109-27-25-82-63(96)36-59(86-64(97)30-44-9-10-44)70(102)87-56(68(100)85-40)8-5-6-24-80/h11-22,33-34,37-38,40-41,44,49,56-62,65,83-84,95H,5-10,23-32,35-36,39,80H2,1-4H3,(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)/t40-,41-,49+,56+,57+,58+,59+,60+,61+,62+,65+,76+/m1/s1
InChIKeyFIGQUGWNWAGSMX-WNOBRBLDSA-N
XLogP1.12
TPSA441.90 Ų
H-Bond Donors14
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001514.67
LogP ≤ 51.12
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)-36-[(2-cyclopropylacetyl)amino]-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,35,38-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)-36-[(2-cyclopropylacetyl)amino]-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,35,38-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)-36-[(2-cyclopropylacetyl)amino]-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,35,38-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 166611983) is (3S,6S,12S,15S,18S,20S,24S,27S,30R,33S,36S)-33-(4-aminobutyl)-36-[(2-cyclopropylacetyl)amino]-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,35,38-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)-36-[(2-cyclopropylacetyl)amino]-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,35,38-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)-36-[(2-cyclopropylacetyl)amino]-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,35,38-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)CC3CC3)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)-36-[(2-cyclopropylacetyl)amino]-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,35,38-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 FIGQUGWNWAGSMX-WNOBRBLDSA-N. The full InChI is InChI=1S/C76H94F3N15O15/c1-40-67(99)88-58(31-45-37-83-54-21-15-47(77)33-52(45)54)69(101)89-61(32-46-38-84-55-22-16-48(78)34-53(46)55)73(105)93-39-49(79)35-62(93)71(103)92-65(41(2)95)72(104)90-60(29-43-11-17-50(108-4)18-12-43)74(106)94-26-7-23-76(94,3)75(107)91-57(66(81)98)28-42-13-19-51(20-14-42)109-27-25-82-63(96)36-59(86-64(97)30-44-9-10-44)70(102)87-56(68(100)85-40)8-5-6-24-80/h11-22,33-34,37-38,40-41,44,49,56-62,65,83-84,95H,5-10,23-32,35-36,39,80H2,1-4H3,(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)/t40-,41-,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)-36-[(2-cyclopropylacetyl)amino]-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,35,38-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)-36-[(2-cyclopropylacetyl)amino]-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,35,38-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 1514.67 g/mol, XLogP of 1.12, 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)-36-[(2-cyclopropylacetyl)amino]-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,35,38-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 166611983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).