4-[1-[6-[[17-[5-(dioctadecylamino)-5-oxopentan-2-yl]-1,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl]oxycarbonylamino]hexanoyl]-5-[(4-methoxyphenyl)-[(4-methoxyphenyl)methoxy]-phenylmethyl]pyrrolidin-3-yl]oxy-4-oxobutanoic acid

C97H155N3O11 — CID 122513086

IUPAC4-[1-[6-[[17-[5-(dioctadecylamino)-5-oxopentan-2-yl]-1,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl]oxycarbonylamino]hexanoyl]-5-[(4-methoxyphenyl)-[(4-methoxyphenyl)methoxy]-phenylmethyl]pyrrolidin-3-yl]oxy-4-oxobutanoic acid
SMILESCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)C(=O)CCC(C)C1CCC2C3CCC4CC(OC(=O)NCCCCCC(=O)N5CC(OC(=O)CCC(=O)O)CC5C(OCc5ccc(OC)cc5)(c5ccccc5)c5ccc(OC)cc5)CC(C)C4C3CCC12C
InChIInChI=1S/C97H155N3O11/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-44-68-99(69-45-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-2)90(101)62-49-75(3)87-60-61-88-85-59-52-78-71-83(70-76(4)94(78)86(85)65-66-96(87,88)5)111-95(106)98-67-43-39-42-48-91(102)100-73-84(110-93(105)64-63-92(103)104)72-89(100)97(79-46-40-38-41-47-79,80-53-57-82(108-7)58-54-80)109-74-77-50-55-81(107-6)56-51-77/h38,40-41,46-47,50-51,53-58,75-76,78,83-89,94H,8-37,39,42-45,48-49,52,59-74H2,1-7H3,(H,98,106)(H,103,104)
InChIKeyRUQSXDXWCUDRCE-UHFFFAOYSA-N
MW1539.32 g/mol
LogP24.48
Rot. Bonds57

About 4-[1-[6-[[17-[5-(dioctadecylamino)-5-oxopentan-2-yl]-1,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl]oxycarbonylamino]hexanoyl]-5-[(4-methoxyphenyl)-[(4-methoxyphenyl)methoxy]-phenylmethyl]pyrrolidin-3-yl]oxy-4-oxobutanoic acid

4-[1-[6-[[17-[5-(dioctadecylamino)-5-oxopentan-2-yl]-1,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl]oxycarbonylamino]hexanoyl]-5-[(4-methoxyphenyl)-[(4-methoxyphenyl)methoxy]-phenylmethyl]pyrrolidin-3-yl]oxy-4-oxobutanoic acid (PubChem CID 122513086) has the molecular formula C97H155N3O11 and a molecular weight of 1539.32 g/mol. Its IUPAC name is 4-[1-[6-[[17-[5-(dioctadecylamino)-5-oxopentan-2-yl]-1,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl]oxycarbonylamino]hexanoyl]-5-[(4-methoxyphenyl)-[(4-methoxyphenyl)methoxy]-phenylmethyl]pyrrolidin-3-yl]oxy-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[1-[6-[[17-[5-(dioctadecylamino)-5-oxopentan-2-yl]-1,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl]oxycarbonylamino]hexanoyl]-5-[(4-methoxyphenyl)-[(4-methoxyphenyl)methoxy]-phenylmethyl]pyrrolidin-3-yl]oxy-4-oxobutanoic acid
PubChem CID122513086
Molecular FormulaC97H155N3O11
Molecular Weight1539.32 g/mol
Exact Mass1538.17
IUPAC Name4-[1-[6-[[17-[5-(dioctadecylamino)-5-oxopentan-2-yl]-1,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl]oxycarbonylamino]hexanoyl]-5-[(4-methoxyphenyl)-[(4-methoxyphenyl)methoxy]-phenylmethyl]pyrrolidin-3-yl]oxy-4-oxobutanoic acid
SMILESCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)C(=O)CCC(C)C1CCC2C3CCC4CC(OC(=O)NCCCCCC(=O)N5CC(OC(=O)CCC(=O)O)CC5C(OCc5ccc(OC)cc5)(c5ccccc5)c5ccc(OC)cc5)CC(C)C4C3CCC12C
InChIInChI=1S/C97H155N3O11/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-44-68-99(69-45-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-2)90(101)62-49-75(3)87-60-61-88-85-59-52-78-71-83(70-76(4)94(78)86(85)65-66-96(87,88)5)111-95(106)98-67-43-39-42-48-91(102)100-73-84(110-93(105)64-63-92(103)104)72-89(100)97(79-46-40-38-41-47-79,80-53-57-82(108-7)58-54-80)109-74-77-50-55-81(107-6)56-51-77/h38,40-41,46-47,50-51,53-58,75-76,78,83-89,94H,8-37,39,42-45,48-49,52,59-74H2,1-7H3,(H,98,106)(H,103,104)
InChIKeyRUQSXDXWCUDRCE-UHFFFAOYSA-N
XLogP24.48
TPSA170.24 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds57
Heavy Atoms111
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001539.32
LogP ≤ 524.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-[1-[6-[[17-[5-(dioctadecylamino)-5-oxopentan-2-yl]-1,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl]oxycarbonylamino]hexanoyl]-5-[(4-methoxyphenyl)-[(4-methoxyphenyl)methoxy]-phenylmethyl]pyrrolidin-3-yl]oxy-4-oxobutanoic acid 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

N-[3-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypyrrolidin-1-yl]-3-oxopropoxy]-N-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2,2,2-trifluoroacetamide;[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[3-[(E)-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxypropanoyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate;[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[3-[[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-(2,2,2-trifluoroacetyl)amino]oxypropanoyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate;[(3R,5R,10S,13R,17R)-17-[(2R)-5-(dioctadecylamino)-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[6-[(2R,4R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-methylpyrrolidin-1-yl]-6-oxohexyl]carbamate;[(3R,5R)-1-[6-[[(3R,5R,10S,13R,17R)-17-[(2R)-5-(dioctadecylamino)-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]hexanoyl]-5-methylpyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate
CID 172935754
[6-[4-hydroxy-2-[(4-methoxyphenyl)-[(4-methoxyphenyl)methoxy]-phenylmethyl]pyrrolidin-1-yl]-6-oxohexyl]carbamic acid
CID 176637690
4-[1-[6-[[(10R,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]hexanoyl]-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]pyrrolidin-3-yl]oxy-4-oxobutanoic acid
CID 89115100
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[6-[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6-oxohexyl]carbamate
CID 87559527
[1-[6-[[(10R,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]hexanoyl]-4-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]pyrrolidin-3-yl] 4-(butylamino)-4-oxobutanoate
CID 88562053
1-O-[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[(4R)-4-[(3R,8R,9S,10S,13R,14S,17R)-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]pyrrolidin-3-yl] 4-O-(2,3,5,6-tetrafluorophenyl) butanedioate
CID 10772421
[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-hexadecanoylpyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate
CID 169069400
[(3S,10R,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[6-[3-hydroxy-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]pyrrolidin-1-yl]-6-oxohexyl]carbamate
CID 163900535
15-[bis(4-methoxyphenyl)-phenylmethoxy]-13-hydroxypentadecan-6-one;[(3R,10S,13S,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-octylcarbamate
CID 158444736
[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[5-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxypentyl]carbamate
CID 140525643
6-[[(4R)-4-[(3R,10S,13R,17R)-10,13-dimethyl-3-(octadec-9-enylcarbamoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanoic acid
CID 91441500
[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[2-[[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate
CID 90948775

Frequently Asked Questions

What is the IUPAC name of 4-[1-[6-[[17-[5-(dioctadecylamino)-5-oxopentan-2-yl]-1,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl]oxycarbonylamino]hexanoyl]-5-[(4-methoxyphenyl)-[(4-methoxyphenyl)methoxy]-phenylmethyl]pyrrolidin-3-yl]oxy-4-oxobutanoic acid?
The IUPAC name of 4-[1-[6-[[17-[5-(dioctadecylamino)-5-oxopentan-2-yl]-1,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl]oxycarbonylamino]hexanoyl]-5-[(4-methoxyphenyl)-[(4-methoxyphenyl)methoxy]-phenylmethyl]pyrrolidin-3-yl]oxy-4-oxobutanoic acid (CID 122513086) is 4-[1-[6-[[17-[5-(dioctadecylamino)-5-oxopentan-2-yl]-1,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl]oxycarbonylamino]hexanoyl]-5-[(4-methoxyphenyl)-[(4-methoxyphenyl)methoxy]-phenylmethyl]pyrrolidin-3-yl]oxy-4-oxobutanoic acid.
What is the SMILES notation for 4-[1-[6-[[17-[5-(dioctadecylamino)-5-oxopentan-2-yl]-1,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl]oxycarbonylamino]hexanoyl]-5-[(4-methoxyphenyl)-[(4-methoxyphenyl)methoxy]-phenylmethyl]pyrrolidin-3-yl]oxy-4-oxobutanoic acid?
The canonical SMILES for 4-[1-[6-[[17-[5-(dioctadecylamino)-5-oxopentan-2-yl]-1,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl]oxycarbonylamino]hexanoyl]-5-[(4-methoxyphenyl)-[(4-methoxyphenyl)methoxy]-phenylmethyl]pyrrolidin-3-yl]oxy-4-oxobutanoic acid is CCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)C(=O)CCC(C)C1CCC2C3CCC4CC(OC(=O)NCCCCCC(=O)N5CC(OC(=O)CCC(=O)O)CC5C(OCc5ccc(OC)cc5)(c5ccccc5)c5ccc(OC)cc5)CC(C)C4C3CCC12C.
What is the InChIKey of 4-[1-[6-[[17-[5-(dioctadecylamino)-5-oxopentan-2-yl]-1,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl]oxycarbonylamino]hexanoyl]-5-[(4-methoxyphenyl)-[(4-methoxyphenyl)methoxy]-phenylmethyl]pyrrolidin-3-yl]oxy-4-oxobutanoic acid?
The InChIKey is RUQSXDXWCUDRCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C97H155N3O11/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-44-68-99(69-45-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-2)90(101)62-49-75(3)87-60-61-88-85-59-52-78-71-83(70-76(4)94(78)86(85)65-66-96(87,88)5)111-95(106)98-67-43-39-42-48-91(102)100-73-84(110-93(105)64-63-92(103)104)72-89(100)97(79-46-40-38-41-47-79,80-53-57-82(108-7)58-54-80)109-74-77-50-55-81(107-6)56-51-77/h38,40-41,46-47,50-51,53-58,75-76,78,83-89,94H,8-37,39,42-45,48-49,52,59-74H2,1-7H3,(H,98,106)(H,103,104).
What are the key properties of 4-[1-[6-[[17-[5-(dioctadecylamino)-5-oxopentan-2-yl]-1,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl]oxycarbonylamino]hexanoyl]-5-[(4-methoxyphenyl)-[(4-methoxyphenyl)methoxy]-phenylmethyl]pyrrolidin-3-yl]oxy-4-oxobutanoic acid?
4-[1-[6-[[17-[5-(dioctadecylamino)-5-oxopentan-2-yl]-1,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl]oxycarbonylamino]hexanoyl]-5-[(4-methoxyphenyl)-[(4-methoxyphenyl)methoxy]-phenylmethyl]pyrrolidin-3-yl]oxy-4-oxobutanoic acid has a molecular weight of 1539.32 g/mol, XLogP of 24.48, 57 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[6-[[17-[5-(dioctadecylamino)-5-oxopentan-2-yl]-1,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl]oxycarbonylamino]hexanoyl]-5-[(4-methoxyphenyl)-[(4-methoxyphenyl)methoxy]-phenylmethyl]pyrrolidin-3-yl]oxy-4-oxobutanoic acid is sourced from PubChem (CID 122513086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).