(3S,6R,9S,18R,21S,24S)-21-(3-amino-3-oxopropyl)-N-[(3S,6S)-6-carbamoyl-2,7-dimethyl-4-oxononan-3-yl]-3-(1-hydroxyethyl)-6-[(4-hydroxyphenyl)methyl]-9-(methylamino)-2,5,8,15,20,23-hexaoxo-1,4,14,22-tetrazabicyclo[22.3.0]heptacosane-18-carboxamide

C49H76N8O12 — CID 159703673

IUPAC(3S,6R,9S,18R,21S,24S)-21-(3-amino-3-oxopropyl)-N-[(3S,6S)-6-carbamoyl-2,7-dimethyl-4-oxononan-3-yl]-3-(1-hydroxyethyl)-6-[(4-hydroxyphenyl)methyl]-9-(methylamino)-2,5,8,15,20,23-hexaoxo-1,4,14,22-tetrazabicyclo[22.3.0]heptacosane-18-carboxamide
SMILESCCC(C)[C@H](CC(=O)[C@@H](NC(=O)[C@@H]1CCC(=O)NCCCC[C@H](NC)C(=O)C[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(N)=O)C(=O)C1)C(C)C)C(N)=O
InChIInChI=1S/C49H76N8O12/c1-7-28(4)34(45(51)65)26-40(62)43(27(2)3)55-46(66)31-15-20-42(64)53-21-9-8-11-35(52-6)38(60)25-32(23-30-13-16-33(59)17-14-30)47(67)56-44(29(5)58)49(69)57-22-10-12-37(57)48(68)54-36(39(61)24-31)18-19-41(50)63/h13-14,16-17,27-29,31-32,34-37,43-44,52,58-59H,7-12,15,18-26H2,1-6H3,(H2,50,63)(H2,51,65)(H,53,64)(H,54,68)(H,55,66)(H,56,67)/t28?,29?,31-,32-,34+,35+,36+,37+,43+,44+/m1/s1
InChIKeyITVNJDIFXFSNDC-FDVMUEIESA-N
MW969.19 g/mol
LogP0.61
Rot. Bonds16

About (3S,6R,9S,18R,21S,24S)-21-(3-amino-3-oxopropyl)-N-[(3S,6S)-6-carbamoyl-2,7-dimethyl-4-oxononan-3-yl]-3-(1-hydroxyethyl)-6-[(4-hydroxyphenyl)methyl]-9-(methylamino)-2,5,8,15,20,23-hexaoxo-1,4,14,22-tetrazabicyclo[22.3.0]heptacosane-18-carboxamide

(3S,6R,9S,18R,21S,24S)-21-(3-amino-3-oxopropyl)-N-[(3S,6S)-6-carbamoyl-2,7-dimethyl-4-oxononan-3-yl]-3-(1-hydroxyethyl)-6-[(4-hydroxyphenyl)methyl]-9-(methylamino)-2,5,8,15,20,23-hexaoxo-1,4,14,22-tetrazabicyclo[22.3.0]heptacosane-18-carboxamide (PubChem CID 159703673) has the molecular formula C49H76N8O12 and a molecular weight of 969.19 g/mol. Its IUPAC name is (3S,6R,9S,18R,21S,24S)-21-(3-amino-3-oxopropyl)-N-[(3S,6S)-6-carbamoyl-2,7-dimethyl-4-oxononan-3-yl]-3-(1-hydroxyethyl)-6-[(4-hydroxyphenyl)methyl]-9-(methylamino)-2,5,8,15,20,23-hexaoxo-1,4,14,22-tetrazabicyclo[22.3.0]heptacosane-18-carboxamide.

Molecular Properties

Compound Name(3S,6R,9S,18R,21S,24S)-21-(3-amino-3-oxopropyl)-N-[(3S,6S)-6-carbamoyl-2,7-dimethyl-4-oxononan-3-yl]-3-(1-hydroxyethyl)-6-[(4-hydroxyphenyl)methyl]-9-(methylamino)-2,5,8,15,20,23-hexaoxo-1,4,14,22-tetrazabicyclo[22.3.0]heptacosane-18-carboxamide
PubChem CID159703673
Molecular FormulaC49H76N8O12
Molecular Weight969.19 g/mol
Exact Mass968.56
IUPAC Name(3S,6R,9S,18R,21S,24S)-21-(3-amino-3-oxopropyl)-N-[(3S,6S)-6-carbamoyl-2,7-dimethyl-4-oxononan-3-yl]-3-(1-hydroxyethyl)-6-[(4-hydroxyphenyl)methyl]-9-(methylamino)-2,5,8,15,20,23-hexaoxo-1,4,14,22-tetrazabicyclo[22.3.0]heptacosane-18-carboxamide
SMILESCCC(C)[C@H](CC(=O)[C@@H](NC(=O)[C@@H]1CCC(=O)NCCCC[C@H](NC)C(=O)C[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(N)=O)C(=O)C1)C(C)C)C(N)=O
InChIInChI=1S/C49H76N8O12/c1-7-28(4)34(45(51)65)26-40(62)43(27(2)3)55-46(66)31-15-20-42(64)53-21-9-8-11-35(52-6)38(60)25-32(23-30-13-16-33(59)17-14-30)47(67)56-44(29(5)58)49(69)57-22-10-12-37(57)48(68)54-36(39(61)24-31)18-19-41(50)63/h13-14,16-17,27-29,31-32,34-37,43-44,52,58-59H,7-12,15,18-26H2,1-6H3,(H2,50,63)(H2,51,65)(H,53,64)(H,54,68)(H,55,66)(H,56,67)/t28?,29?,31-,32-,34+,35+,36+,37+,43+,44+/m1/s1
InChIKeyITVNJDIFXFSNDC-FDVMUEIESA-N
XLogP0.61
TPSA326.59 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500969.19
LogP ≤ 50.61
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

Analyze (3S,6R,9S,18R,21S,24S)-21-(3-amino-3-oxopropyl)-N-[(3S,6S)-6-carbamoyl-2,7-dimethyl-4-oxononan-3-yl]-3-(1-hydroxyethyl)-6-[(4-hydroxyphenyl)methyl]-9-(methylamino)-2,5,8,15,20,23-hexaoxo-1,4,14,22-tetrazabicyclo[22.3.0]heptacosane-18-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

3-[(24S)-15-ethyl-6-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]-18-(methylamino)-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]propanamide
CID 178009016
2-[(1E,3E,5E)-5-[1-[9-[2-[2-[[(2S,5R)-6-[[(2S,5R)-6-[[(3S,6R,9S,18R,21S,24S)-21-(3-amino-3-oxopropyl)-18-[[(3S,6S)-6-carbamoyl-2,7-dimethyl-4-oxononan-3-yl]carbamoyl]-3-(1-hydroxyethyl)-6-[(4-hydroxyphenyl)methyl]-2,5,8,15,20,23-hexaoxo-1,4,14,22-tetrazabicyclo[22.3.0]heptacosan-9-yl]amino]-5-[(4-hydroxyphenyl)methyl]-1-(1H-indol-3-yl)-3,6-dioxohexan-2-yl]amino]-1-(4-hydroxyphenyl)-5-(1H-imidazol-4-ylmethyl)-3,6-dioxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]-6-oxononyl]-3,3,5-trimethylindol-2-ylidene]penta-1,3-dienyl]-1-ethyl-3,3-dimethylindol-1-ium-5-sulfonate;2-[(1E,3E,5E)-5-[3-[9-[2-[2-[[(2S,5R)-6-[[(2S,5R)-6-[[(4R)-5-[[(2S)-1-[(2S)-2-[[(4S,7S)-1,9-diamino-7-[[(3S,6S)-6-carbamoyl-2,7-dimethyl-4-oxononan-3-yl]carbamoyl]-1,5,9-trioxononan-4-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[(4-hydroxyphenyl)methyl]-2,5-dioxopentyl]amino]-5-[(4-hydroxyphenyl)methyl]-1-(1H-indol-3-yl)-3,6-dioxohexan-2-yl]amino]-1-(4-hydroxyphenyl)-5-(1H-imidazol-4-ylmethyl)-3,6-dioxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]-6-oxononyl]-1,1,6,8-tetramethylbenzo[e]indol-2-ylidene]penta-1,3-dienyl]-3-ethyl-1,1,8-trimethylbenzo[e]indol-3-ium-6-sulfonate
CID 161454383
3-[15,36-bis(1-hydroxyethyl)-9,39,42-tris[(4-hydroxyphenyl)methyl]-27-methyl-2,8,11,14,17,23,26,29,35,38,41,44-dodecaoxo-1,7,10,13,16,22,25,28,34,37,40,43-dodecazapentacyclo[43.3.0.03,7.018,22.030,34]octatetracontan-12-yl]propanamide
CID 10034408
3-[(3S,6S,9S,12S,15S,18S,21S,24S)-12,15-dibenzyl-6-[(2S)-butan-2-yl]-18-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-2,5,8,11,14,17,20,23-octaoxo-9-propan-2-yl-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-3-yl]propanamide
CID 71579954
(2S)-4-amino-2-[[(2S)-2-[[(3S,6S,9R,14R,17S,20S,23S,26S,29S,32S)-9-amino-3-(2-amino-2-oxoethyl)-20-(3-amino-3-oxopropyl)-26,29-bis[(1R)-1-hydroxyethyl]-6,23-bis[(4-hydroxyphenyl)methyl]-17-(2-methylsulfanylethyl)-2,5,8,16,19,22,25,28,31-nonaoxo-11,12-dithia-1,4,7,15,18,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontane-14-carbonyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid
CID 71458303
3-[(9R,12S,15R,18S,24S,27S,30R,33R,36R,39S,45S,48R,51S,54R)-54-[(3S)-3-amino-2-oxobutyl]-9-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-39-(3-amino-3-oxopropyl)-30-benzyl-51-[(2S)-butan-2-yl]-12-butyl-45-(2-carboxyethyl)-24-(carboxymethyl)-15,36-bis[(4-hydroxyphenyl)methyl]-27-methyl-4,11,14,17,23,26,29,32,35,38,41,44,47,50,53,59,62-heptadecaoxo-7,56,64-trithia-1,3,13,22,28,34,40,46,52,60-decazatetracyclo[31.28.4.13,60.018,22]hexahexacontan-48-yl]propanoic acid
CID 159769759
(3R,6S,9R,17R,20S)-20-(2-amino-2-oxoethyl)-N-[(4S,5S)-4-[(2-amino-2-oxoethyl)carbamoyl]-5-hydroxy-2-oxohexyl]-3-(3-amino-3-oxopropyl)-6-[(2S)-butan-2-yl]-9-[(4-hydroxyphenyl)methyl]-N-methyl-2,5,8,11,14,19-hexaoxo-1,7,13-triazacycloicosane-17-carboxamide
CID 158065902
(3S,6S,9S,12S,15S,18R,23R,26S,29S,32S)-18-amino-29-(2-amino-2-oxoethyl)-12-(3-amino-3-oxopropyl)-3,6-bis[(1R)-1-hydroxyethyl]-9,26-bis[(4-hydroxyphenyl)methyl]-15-(2-methylsulfanylethyl)-2,5,8,11,14,17,25,28,31-nonaoxo-20,21-dithia-1,4,7,10,13,16,24,27,30-nonazabicyclo[30.3.0]pentatriacontane-23-carboxylic acid
CID 71452948
(3S,6S,12S,15S)-3-[(4-hydroxyphenyl)methyl]-12-propan-2-yl-1,4,10,13-tetrazatricyclo[13.3.0.06,10]octadecane-2,5,11,14-tetrone
CID 10027074
3-[(3R,6R,9R,12S,15R,18R,21R,24S,27S,30S)-6,9,15,18,21,24-hexakis[3-(diaminomethylideneamino)propyl]-3-[(1R)-1-hydroxyethyl]-27-(naphthalen-2-ylmethyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.4.0]tetratriacontan-12-yl]propanamide
CID 45379619
3-[(3R,6R,9R,12S,15R,18R,21R,24R,27S,30S)-6,9,15,18,21,24-hexakis[3-(diaminomethylideneamino)propyl]-3-[(1R)-1-hydroxyethyl]-27-(naphthalen-2-ylmethyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.4.0]tetratriacontan-12-yl]propanamide
CID 46884399
(2S)-2-[[(3S,9S,12S,15S,18S,21R,23Z,26R,29S,32S)-21-[[(2R)-2-amino-3-hydroxypropanoyl]amino]-29-(3-amino-3-oxopropyl)-15-benzyl-9-[(2S)-butan-2-yl]-18-[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-2,8,11,14,17,20,28,31-octaoxo-1,7,10,13,16,19,27,30-octazatricyclo[30.3.0.03,7]pentatriacont-23-ene-26-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 11355323

Frequently Asked Questions

What is the IUPAC name of (3S,6R,9S,18R,21S,24S)-21-(3-amino-3-oxopropyl)-N-[(3S,6S)-6-carbamoyl-2,7-dimethyl-4-oxononan-3-yl]-3-(1-hydroxyethyl)-6-[(4-hydroxyphenyl)methyl]-9-(methylamino)-2,5,8,15,20,23-hexaoxo-1,4,14,22-tetrazabicyclo[22.3.0]heptacosane-18-carboxamide?
The IUPAC name of (3S,6R,9S,18R,21S,24S)-21-(3-amino-3-oxopropyl)-N-[(3S,6S)-6-carbamoyl-2,7-dimethyl-4-oxononan-3-yl]-3-(1-hydroxyethyl)-6-[(4-hydroxyphenyl)methyl]-9-(methylamino)-2,5,8,15,20,23-hexaoxo-1,4,14,22-tetrazabicyclo[22.3.0]heptacosane-18-carboxamide (CID 159703673) is (3S,6R,9S,18R,21S,24S)-21-(3-amino-3-oxopropyl)-N-[(3S,6S)-6-carbamoyl-2,7-dimethyl-4-oxononan-3-yl]-3-(1-hydroxyethyl)-6-[(4-hydroxyphenyl)methyl]-9-(methylamino)-2,5,8,15,20,23-hexaoxo-1,4,14,22-tetrazabicyclo[22.3.0]heptacosane-18-carboxamide.
What is the SMILES notation for (3S,6R,9S,18R,21S,24S)-21-(3-amino-3-oxopropyl)-N-[(3S,6S)-6-carbamoyl-2,7-dimethyl-4-oxononan-3-yl]-3-(1-hydroxyethyl)-6-[(4-hydroxyphenyl)methyl]-9-(methylamino)-2,5,8,15,20,23-hexaoxo-1,4,14,22-tetrazabicyclo[22.3.0]heptacosane-18-carboxamide?
The canonical SMILES for (3S,6R,9S,18R,21S,24S)-21-(3-amino-3-oxopropyl)-N-[(3S,6S)-6-carbamoyl-2,7-dimethyl-4-oxononan-3-yl]-3-(1-hydroxyethyl)-6-[(4-hydroxyphenyl)methyl]-9-(methylamino)-2,5,8,15,20,23-hexaoxo-1,4,14,22-tetrazabicyclo[22.3.0]heptacosane-18-carboxamide is CCC(C)[C@H](CC(=O)[C@@H](NC(=O)[C@@H]1CCC(=O)NCCCC[C@H](NC)C(=O)C[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(N)=O)C(=O)C1)C(C)C)C(N)=O.
What is the InChIKey of (3S,6R,9S,18R,21S,24S)-21-(3-amino-3-oxopropyl)-N-[(3S,6S)-6-carbamoyl-2,7-dimethyl-4-oxononan-3-yl]-3-(1-hydroxyethyl)-6-[(4-hydroxyphenyl)methyl]-9-(methylamino)-2,5,8,15,20,23-hexaoxo-1,4,14,22-tetrazabicyclo[22.3.0]heptacosane-18-carboxamide?
The InChIKey is ITVNJDIFXFSNDC-FDVMUEIESA-N. The full InChI is InChI=1S/C49H76N8O12/c1-7-28(4)34(45(51)65)26-40(62)43(27(2)3)55-46(66)31-15-20-42(64)53-21-9-8-11-35(52-6)38(60)25-32(23-30-13-16-33(59)17-14-30)47(67)56-44(29(5)58)49(69)57-22-10-12-37(57)48(68)54-36(39(61)24-31)18-19-41(50)63/h13-14,16-17,27-29,31-32,34-37,43-44,52,58-59H,7-12,15,18-26H2,1-6H3,(H2,50,63)(H2,51,65)(H,53,64)(H,54,68)(H,55,66)(H,56,67)/t28?,29?,31-,32-,34+,35+,36+,37+,43+,44+/m1/s1.
What are the key properties of (3S,6R,9S,18R,21S,24S)-21-(3-amino-3-oxopropyl)-N-[(3S,6S)-6-carbamoyl-2,7-dimethyl-4-oxononan-3-yl]-3-(1-hydroxyethyl)-6-[(4-hydroxyphenyl)methyl]-9-(methylamino)-2,5,8,15,20,23-hexaoxo-1,4,14,22-tetrazabicyclo[22.3.0]heptacosane-18-carboxamide?
(3S,6R,9S,18R,21S,24S)-21-(3-amino-3-oxopropyl)-N-[(3S,6S)-6-carbamoyl-2,7-dimethyl-4-oxononan-3-yl]-3-(1-hydroxyethyl)-6-[(4-hydroxyphenyl)methyl]-9-(methylamino)-2,5,8,15,20,23-hexaoxo-1,4,14,22-tetrazabicyclo[22.3.0]heptacosane-18-carboxamide has a molecular weight of 969.19 g/mol, XLogP of 0.61, 16 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,9S,18R,21S,24S)-21-(3-amino-3-oxopropyl)-N-[(3S,6S)-6-carbamoyl-2,7-dimethyl-4-oxononan-3-yl]-3-(1-hydroxyethyl)-6-[(4-hydroxyphenyl)methyl]-9-(methylamino)-2,5,8,15,20,23-hexaoxo-1,4,14,22-tetrazabicyclo[22.3.0]heptacosane-18-carboxamide is sourced from PubChem (CID 159703673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).