(3S,6S,12S,18S,20S,24S,27S,30R)-15-ethyl-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,38-nonaoxo-4,10,13,16,22,25,28,31,37-nonazatetracyclo[37.2.2.06,10.018,22]tritetraconta-1(42),39(43),40-triene-3-carboxamide

C65H75F3N12O11 — CID 166739787

IUPAC(3S,6S,12S,18S,20S,24S,27S,30R)-15-ethyl-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,38-nonaoxo-4,10,13,16,22,25,28,31,37-nonazatetracyclo[37.2.2.06,10.018,22]tritetraconta-1(42),39(43),40-triene-3-carboxamide
SMILESCCC1NC(=O)[C@@H]2C[C@H](F)CN2C(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC(=O)[C@@H](C)NC(=O)CCCCNC(=O)c2ccc(cc2)C[C@@H](C(N)=O)NC(=O)[C@]2(C)CCCN2C(=O)[C@H](Cc2ccc(OC)cc2)NC1=O
InChIInChI=1S/C65H75F3N12O11/c1-5-47-59(85)76-52(26-37-12-18-44(91-4)19-13-37)63(89)80-24-8-22-65(80,3)64(90)78-50(56(69)82)25-36-10-14-38(15-11-36)58(84)70-23-7-6-9-55(81)73-35(2)57(83)75-51(27-39-32-71-48-20-16-41(66)29-45(39)48)60(86)77-53(28-40-33-72-49-21-17-42(67)30-46(40)49)62(88)79-34-43(68)31-54(79)61(87)74-47/h10-21,29-30,32-33,35,43,47,50-54,71-72H,5-9,22-28,31,34H2,1-4H3,(H2,69,82)(H,70,84)(H,73,81)(H,74,87)(H,75,83)(H,76,85)(H,77,86)(H,78,90)/t35-,43+,47?,50+,51+,52+,53+,54+,65+/m1/s1
InChIKeyUBZVEMDPBZRHMJ-VPOKELRPSA-N
MW1257.38 g/mol
LogP3.26
Rot. Bonds9

About (3S,6S,12S,18S,20S,24S,27S,30R)-15-ethyl-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,38-nonaoxo-4,10,13,16,22,25,28,31,37-nonazatetracyclo[37.2.2.06,10.018,22]tritetraconta-1(42),39(43),40-triene-3-carboxamide

(3S,6S,12S,18S,20S,24S,27S,30R)-15-ethyl-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,38-nonaoxo-4,10,13,16,22,25,28,31,37-nonazatetracyclo[37.2.2.06,10.018,22]tritetraconta-1(42),39(43),40-triene-3-carboxamide (PubChem CID 166739787) has the molecular formula C65H75F3N12O11 and a molecular weight of 1257.38 g/mol. Its IUPAC name is (3S,6S,12S,18S,20S,24S,27S,30R)-15-ethyl-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,38-nonaoxo-4,10,13,16,22,25,28,31,37-nonazatetracyclo[37.2.2.06,10.018,22]tritetraconta-1(42),39(43),40-triene-3-carboxamide.

Molecular Properties

Compound Name(3S,6S,12S,18S,20S,24S,27S,30R)-15-ethyl-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,38-nonaoxo-4,10,13,16,22,25,28,31,37-nonazatetracyclo[37.2.2.06,10.018,22]tritetraconta-1(42),39(43),40-triene-3-carboxamide
PubChem CID166739787
Molecular FormulaC65H75F3N12O11
Molecular Weight1257.38 g/mol
Exact Mass1256.56
IUPAC Name(3S,6S,12S,18S,20S,24S,27S,30R)-15-ethyl-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,38-nonaoxo-4,10,13,16,22,25,28,31,37-nonazatetracyclo[37.2.2.06,10.018,22]tritetraconta-1(42),39(43),40-triene-3-carboxamide
SMILESCCC1NC(=O)[C@@H]2C[C@H](F)CN2C(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC(=O)[C@@H](C)NC(=O)CCCCNC(=O)c2ccc(cc2)C[C@@H](C(N)=O)NC(=O)[C@]2(C)CCCN2C(=O)[C@H](Cc2ccc(OC)cc2)NC1=O
InChIInChI=1S/C65H75F3N12O11/c1-5-47-59(85)76-52(26-37-12-18-44(91-4)19-13-37)63(89)80-24-8-22-65(80,3)64(90)78-50(56(69)82)25-36-10-14-38(15-11-36)58(84)70-23-7-6-9-55(81)73-35(2)57(83)75-51(27-39-32-71-48-20-16-41(66)29-45(39)48)60(86)77-53(28-40-33-72-49-21-17-42(67)30-46(40)49)62(88)79-34-43(68)31-54(79)61(87)74-47/h10-21,29-30,32-33,35,43,47,50-54,71-72H,5-9,22-28,31,34H2,1-4H3,(H2,69,82)(H,70,84)(H,73,81)(H,74,87)(H,75,83)(H,76,85)(H,77,86)(H,78,90)/t35-,43+,47?,50+,51+,52+,53+,54+,65+/m1/s1
InChIKeyUBZVEMDPBZRHMJ-VPOKELRPSA-N
XLogP3.26
TPSA328.22 Ų
H-Bond Donors10
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001257.38
LogP ≤ 53.26
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (3S,6S,12S,18S,20S,24S,27S,30R)-15-ethyl-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,38-nonaoxo-4,10,13,16,22,25,28,31,37-nonazatetracyclo[37.2.2.06,10.018,22]tritetraconta-1(42),39(43),40-triene-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

c[L-Tyr(OMe)-D-pro-L-Phe-D-trp]
CID 44583387
c[L-Phe-D-pro-L-Tyr(OMe)-D-trp]
CID 44583388
(6S)-6-benzyl-1-(1H-indol-6-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one
CID 122600573
N-alpha-amidino-Tyr(Me)-Pro-Trp-Phe-NH2
CID 44428305
N alpha-amidino-Tyr(Me)-D-Pro-Gly-Trp-Phe-NH2
CID 44428306
(2S)-N-[(2R)-1-[[(2S)-1-[(2R)-2-[[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]methyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[3-(4-methoxyphenyl)propanoylamino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanamide
CID 10057033
deamino-Phe(4-CF3)-Trp-Ser-Tyr-D-Trp-Leu-Arg-D-Pro-NHEt
CID 44375316
deamino-Phe(3,4-diF)-Trp-Ser-Tyr-D-Trp-Leu-Arg-D-Pro-NHEt
CID 44375329
deamino-Phe(2,4-diF)-Trp-Ser-Tyr-D-Trp-Leu-Arg-D-Pro-NHEt
CID 44375330
deamino-Phe(2,4-diF)-Trp-Ser-N(Me)Tyr-D-Trp-Leu-Arg-D-Pro-NHEt
CID 44375347
N-[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2R)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1H-indole-2-carboxamide
CID 73354451
4-[4-[(2,4-difluorophenyl)methoxy]-3-fluorophenyl]-2-fluoro-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide
CID 90675379

Frequently Asked Questions

What is the IUPAC name of (3S,6S,12S,18S,20S,24S,27S,30R)-15-ethyl-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,38-nonaoxo-4,10,13,16,22,25,28,31,37-nonazatetracyclo[37.2.2.06,10.018,22]tritetraconta-1(42),39(43),40-triene-3-carboxamide?
The IUPAC name of (3S,6S,12S,18S,20S,24S,27S,30R)-15-ethyl-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,38-nonaoxo-4,10,13,16,22,25,28,31,37-nonazatetracyclo[37.2.2.06,10.018,22]tritetraconta-1(42),39(43),40-triene-3-carboxamide (CID 166739787) is (3S,6S,12S,18S,20S,24S,27S,30R)-15-ethyl-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,38-nonaoxo-4,10,13,16,22,25,28,31,37-nonazatetracyclo[37.2.2.06,10.018,22]tritetraconta-1(42),39(43),40-triene-3-carboxamide.
What is the SMILES notation for (3S,6S,12S,18S,20S,24S,27S,30R)-15-ethyl-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,38-nonaoxo-4,10,13,16,22,25,28,31,37-nonazatetracyclo[37.2.2.06,10.018,22]tritetraconta-1(42),39(43),40-triene-3-carboxamide?
The canonical SMILES for (3S,6S,12S,18S,20S,24S,27S,30R)-15-ethyl-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,38-nonaoxo-4,10,13,16,22,25,28,31,37-nonazatetracyclo[37.2.2.06,10.018,22]tritetraconta-1(42),39(43),40-triene-3-carboxamide is CCC1NC(=O)[C@@H]2C[C@H](F)CN2C(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC(=O)[C@@H](C)NC(=O)CCCCNC(=O)c2ccc(cc2)C[C@@H](C(N)=O)NC(=O)[C@]2(C)CCCN2C(=O)[C@H](Cc2ccc(OC)cc2)NC1=O.
What is the InChIKey of (3S,6S,12S,18S,20S,24S,27S,30R)-15-ethyl-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,38-nonaoxo-4,10,13,16,22,25,28,31,37-nonazatetracyclo[37.2.2.06,10.018,22]tritetraconta-1(42),39(43),40-triene-3-carboxamide?
The InChIKey is UBZVEMDPBZRHMJ-VPOKELRPSA-N. The full InChI is InChI=1S/C65H75F3N12O11/c1-5-47-59(85)76-52(26-37-12-18-44(91-4)19-13-37)63(89)80-24-8-22-65(80,3)64(90)78-50(56(69)82)25-36-10-14-38(15-11-36)58(84)70-23-7-6-9-55(81)73-35(2)57(83)75-51(27-39-32-71-48-20-16-41(66)29-45(39)48)60(86)77-53(28-40-33-72-49-21-17-42(67)30-46(40)49)62(88)79-34-43(68)31-54(79)61(87)74-47/h10-21,29-30,32-33,35,43,47,50-54,71-72H,5-9,22-28,31,34H2,1-4H3,(H2,69,82)(H,70,84)(H,73,81)(H,74,87)(H,75,83)(H,76,85)(H,77,86)(H,78,90)/t35-,43+,47?,50+,51+,52+,53+,54+,65+/m1/s1.
What are the key properties of (3S,6S,12S,18S,20S,24S,27S,30R)-15-ethyl-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,38-nonaoxo-4,10,13,16,22,25,28,31,37-nonazatetracyclo[37.2.2.06,10.018,22]tritetraconta-1(42),39(43),40-triene-3-carboxamide?
(3S,6S,12S,18S,20S,24S,27S,30R)-15-ethyl-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,38-nonaoxo-4,10,13,16,22,25,28,31,37-nonazatetracyclo[37.2.2.06,10.018,22]tritetraconta-1(42),39(43),40-triene-3-carboxamide has a molecular weight of 1257.38 g/mol, XLogP of 3.26, 9 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,12S,18S,20S,24S,27S,30R)-15-ethyl-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,38-nonaoxo-4,10,13,16,22,25,28,31,37-nonazatetracyclo[37.2.2.06,10.018,22]tritetraconta-1(42),39(43),40-triene-3-carboxamide is sourced from PubChem (CID 166739787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).