[(3R)-1-[(2S)-2-tert-butyl-5-[3-[5-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]phenoxy]-3-[(2S)-2,6-diaminohexanoyl]oxypentoxy]propoxy]-4-oxopentanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] (2S)-2,6-diaminohexanoate — IUPAC name, SMILES, InChIKey & properties

Name: [(3R)-1-[(2S)-2-tert-butyl-5-[3-[5-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]phenoxy]-3-[(2S)-2,6-diaminohexanoyl]oxypentoxy]propoxy]-4-oxopentanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] (2S)-2,6-diaminohexanoate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About [(3R)-1-[(2S)-2-tert-butyl-5-[3-[5-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]phenoxy]-3-[(2S)-2,6-diaminohexanoyl]oxypentoxy]propoxy]-4-oxopentanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] (2S)-2,6-diaminohexanoate

[(3R)-1-[(2S)-2-tert-butyl-5-[3-[5-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]phenoxy]-3-[(2S)-2,6-diaminohexanoyl]oxypentoxy]propoxy]-4-oxopentanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] (2S)-2,6-diaminohexanoate (PubChem CID 146732956) has the molecular formula C65H87F3N10O12S and a molecular weight of 1289.53 g/mol. Its IUPAC name is [(3R)-1-[(2S)-2-tert-butyl-5-[3-[5-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]phenoxy]-3-[(2S)-2,6-diaminohexanoyl]oxypentoxy]propoxy]-4-oxopentanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] (2S)-2,6-diaminohexanoate.

Molecular Properties

Compound Name	[(3R)-1-[(2S)-2-tert-butyl-5-[3-[5-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]phenoxy]-3-[(2S)-2,6-diaminohexanoyl]oxypentoxy]propoxy]-4-oxopentanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] (2S)-2,6-diaminohexanoate
PubChem CID	146732956
Molecular Formula	C65H87F3N10O12S
Molecular Weight	1289.53 g/mol
Exact Mass	1288.62
IUPAC Name	[(3R)-1-[(2S)-2-tert-butyl-5-[3-[5-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]phenoxy]-3-[(2S)-2,6-diaminohexanoyl]oxypentoxy]propoxy]-4-oxopentanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] (2S)-2,6-diaminohexanoate
SMILES	Cc1ncsc1-c1ccc([C@H](C)NC(=O)C2C[C@@H](OC(=O)[C@@H](N)CCCCN)CN2C(=O)[C@@H](CC(=O)COCCCOCCC(CCOc2ccc(N3C(=O)N(c4ccc(C#N)c(C(F)(F)F)c4)C(=O)C3(C)C)cc2)OC(=O)[C@@H](N)CCCCN)C(C)(C)C)cc1
InChI	InChI=1S/C65H87F3N10O12S/c1-40(42-15-17-43(18-16-42)56-41(2)74-39-91-56)75-57(80)55-35-50(90-60(83)54(73)14-9-11-28-70)37-76(55)58(81)52(63(3,4)5)34-47(79)38-87-30-12-29-86-31-25-49(89-59(82)53(72)13-8-10-27-69)26-32-88-48-23-21-45(22-24-48)78-62(85)77(61(84)64(78,6)7)46-20-19-44(36-71)51(33-46)65(66,67)68/h15-24,33,39-40,49-50,52-55H,8-14,25-32,34-35,37-38,69-70,72-73H2,1-7H3,(H,75,80)/t40-,49?,50+,52+,53-,54-,55?/m0/s1
InChIKey	RINJPVWTROCHLZ-XCYHUQPWSA-N
XLogP	8.18
TPSA	328.15 Å²
H-Bond Donors	5
H-Bond Acceptors	19
Rotatable Bonds	34
Heavy Atoms	91
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1289.53
LogP ≤ 5	8.18
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Analyze [(3R)-1-[(2S)-2-tert-butyl-5-[3-[5-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]phenoxy]-3-[(2S)-2,6-diaminohexanoyl]oxypentoxy]propoxy]-4-oxopentanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] (2S)-2,6-diaminohexanoate 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

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[(2S)-2-tert-butyl-5-[3-[5-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]phenoxy]-3-[(2S)-2,6-diaminohexanoyl]oxypentoxy]propoxy]-4-oxopentanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] (2S)-2,6-diaminohexanoate?

The IUPAC name of [(3R)-1-[(2S)-2-tert-butyl-5-[3-[5-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]phenoxy]-3-[(2S)-2,6-diaminohexanoyl]oxypentoxy]propoxy]-4-oxopentanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] (2S)-2,6-diaminohexanoate (CID 146732956) is [(3R)-1-[(2S)-2-tert-butyl-5-[3-[5-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]phenoxy]-3-[(2S)-2,6-diaminohexanoyl]oxypentoxy]propoxy]-4-oxopentanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] (2S)-2,6-diaminohexanoate.

What is the SMILES notation for [(3R)-1-[(2S)-2-tert-butyl-5-[3-[5-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]phenoxy]-3-[(2S)-2,6-diaminohexanoyl]oxypentoxy]propoxy]-4-oxopentanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] (2S)-2,6-diaminohexanoate?

The canonical SMILES for [(3R)-1-[(2S)-2-tert-butyl-5-[3-[5-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]phenoxy]-3-[(2S)-2,6-diaminohexanoyl]oxypentoxy]propoxy]-4-oxopentanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] (2S)-2,6-diaminohexanoate is Cc1ncsc1-c1ccc([C@H](C)NC(=O)C2C[C@@H](OC(=O)[C@@H](N)CCCCN)CN2C(=O)[C@@H](CC(=O)COCCCOCCC(CCOc2ccc(N3C(=O)N(c4ccc(C#N)c(C(F)(F)F)c4)C(=O)C3(C)C)cc2)OC(=O)[C@@H](N)CCCCN)C(C)(C)C)cc1.

What is the InChIKey of [(3R)-1-[(2S)-2-tert-butyl-5-[3-[5-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]phenoxy]-3-[(2S)-2,6-diaminohexanoyl]oxypentoxy]propoxy]-4-oxopentanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] (2S)-2,6-diaminohexanoate?

The InChIKey is RINJPVWTROCHLZ-XCYHUQPWSA-N. The full InChI is InChI=1S/C65H87F3N10O12S/c1-40(42-15-17-43(18-16-42)56-41(2)74-39-91-56)75-57(80)55-35-50(90-60(83)54(73)14-9-11-28-70)37-76(55)58(81)52(63(3,4)5)34-47(79)38-87-30-12-29-86-31-25-49(89-59(82)53(72)13-8-10-27-69)26-32-88-48-23-21-45(22-24-48)78-62(85)77(61(84)64(78,6)7)46-20-19-44(36-71)51(33-46)65(66,67)68/h15-24,33,39-40,49-50,52-55H,8-14,25-32,34-35,37-38,69-70,72-73H2,1-7H3,(H,75,80)/t40-,49?,50+,52+,53-,54-,55?/m0/s1.

What are the key properties of [(3R)-1-[(2S)-2-tert-butyl-5-[3-[5-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]phenoxy]-3-[(2S)-2,6-diaminohexanoyl]oxypentoxy]propoxy]-4-oxopentanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] (2S)-2,6-diaminohexanoate?

Where does this data come from?

All data for [(3R)-1-[(2S)-2-tert-butyl-5-[3-[5-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]phenoxy]-3-[(2S)-2,6-diaminohexanoyl]oxypentoxy]propoxy]-4-oxopentanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] (2S)-2,6-diaminohexanoate is sourced from PubChem (CID 146732956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).