(2S)-N-[(1S)-1-cyclohexyl-2-[6-[(2S)-2-cyclohexyl-2-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]ethoxy]hexoxy]ethyl]-1-[1-[(2S)-5-hydroxy-3,3-dimethyl-5-[(1S)-1-(methylamino)ethyl]pyrrolidin-2-yl]ethenyl]pyrrolidine-2-carboxamide

C53H96N8O7 — CID 89234466

IUPAC(2S)-N-[(1S)-1-cyclohexyl-2-[6-[(2S)-2-cyclohexyl-2-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]ethoxy]hexoxy]ethyl]-1-[1-[(2S)-5-hydroxy-3,3-dimethyl-5-[(1S)-1-(methylamino)ethyl]pyrrolidin-2-yl]ethenyl]pyrrolidine-2-carboxamide
SMILESC=C([C@H]1NC(O)([C@H](C)NC)CC1(C)C)N1CCC[C@H]1C(=O)N[C@H](COCCCCCCOC[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C1CCCCC1)C1CCCCC1
InChIInChI=1S/C53H96N8O7/c1-36(54-9)47(62)58-46(51(4,5)6)50(65)61-30-22-28-44(61)49(64)57-42(40-25-17-14-18-26-40)34-68-32-20-12-11-19-31-67-33-41(39-23-15-13-16-24-39)56-48(63)43-27-21-29-60(43)37(2)45-52(7,8)35-53(66,59-45)38(3)55-10/h36,38-46,54-55,59,66H,2,11-35H2,1,3-10H3,(H,56,63)(H,57,64)(H,58,62)/t36-,38-,41+,42+,43-,44-,45+,46+,53?/m0/s1
InChIKeyHFGTZVATGGKFIX-XHFJQVPSSA-N
MW957.40 g/mol
LogP5.50
Rot. Bonds25

About (2S)-N-[(1S)-1-cyclohexyl-2-[6-[(2S)-2-cyclohexyl-2-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]ethoxy]hexoxy]ethyl]-1-[1-[(2S)-5-hydroxy-3,3-dimethyl-5-[(1S)-1-(methylamino)ethyl]pyrrolidin-2-yl]ethenyl]pyrrolidine-2-carboxamide

(2S)-N-[(1S)-1-cyclohexyl-2-[6-[(2S)-2-cyclohexyl-2-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]ethoxy]hexoxy]ethyl]-1-[1-[(2S)-5-hydroxy-3,3-dimethyl-5-[(1S)-1-(methylamino)ethyl]pyrrolidin-2-yl]ethenyl]pyrrolidine-2-carboxamide (PubChem CID 89234466) has the molecular formula C53H96N8O7 and a molecular weight of 957.40 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-cyclohexyl-2-[6-[(2S)-2-cyclohexyl-2-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]ethoxy]hexoxy]ethyl]-1-[1-[(2S)-5-hydroxy-3,3-dimethyl-5-[(1S)-1-(methylamino)ethyl]pyrrolidin-2-yl]ethenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-cyclohexyl-2-[6-[(2S)-2-cyclohexyl-2-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]ethoxy]hexoxy]ethyl]-1-[1-[(2S)-5-hydroxy-3,3-dimethyl-5-[(1S)-1-(methylamino)ethyl]pyrrolidin-2-yl]ethenyl]pyrrolidine-2-carboxamide
PubChem CID89234466
Molecular FormulaC53H96N8O7
Molecular Weight957.40 g/mol
Exact Mass956.74
IUPAC Name(2S)-N-[(1S)-1-cyclohexyl-2-[6-[(2S)-2-cyclohexyl-2-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]ethoxy]hexoxy]ethyl]-1-[1-[(2S)-5-hydroxy-3,3-dimethyl-5-[(1S)-1-(methylamino)ethyl]pyrrolidin-2-yl]ethenyl]pyrrolidine-2-carboxamide
SMILESC=C([C@H]1NC(O)([C@H](C)NC)CC1(C)C)N1CCC[C@H]1C(=O)N[C@H](COCCCCCCOC[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C1CCCCC1)C1CCCCC1
InChIInChI=1S/C53H96N8O7/c1-36(54-9)47(62)58-46(51(4,5)6)50(65)61-30-22-28-44(61)49(64)57-42(40-25-17-14-18-26-40)34-68-32-20-12-11-19-31-67-33-41(39-23-15-13-16-24-39)56-48(63)43-27-21-29-60(43)37(2)45-52(7,8)35-53(66,59-45)38(3)55-10/h36,38-46,54-55,59,66H,2,11-35H2,1,3-10H3,(H,56,63)(H,57,64)(H,58,62)/t36-,38-,41+,42+,43-,44-,45+,46+,53?/m0/s1
InChIKeyHFGTZVATGGKFIX-XHFJQVPSSA-N
XLogP5.50
TPSA185.63 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds25
Heavy Atoms68
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500957.40
LogP ≤ 55.50
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2S)-N-[(1S)-1-cyclohexyl-2-[6-[(2S)-2-cyclohexyl-2-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]ethoxy]hexoxy]ethyl]-1-[1-[(2S)-5-hydroxy-3,3-dimethyl-5-[(1S)-1-(methylamino)ethyl]pyrrolidin-2-yl]ethenyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

(2S)-N-[(1S)-2-[6-[(2S)-2-amino-2-cyclohexylethoxy]hexa-2,4-diynoxy]-1-cyclohexylethyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide
CID 89234596
N-[(2S)-1-[6-(2-cyclohexyl-2-formamidoethoxy)hexoxy]-3-methylpentan-2-yl]-1-[(3S)-3-[2-(methylamino)propanoylamino]pent-1-en-2-yl]pyrrolidine-2-carboxamide
CID 145496724
(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide
CID 71168276
1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;hydrochloride
CID 66608629
(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide
CID 146477107
(2S)-N-[(1S,2S)-2-[6-[[(1S,2S)-1-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]hexoxy]-2,3-dihydro-1H-inden-1-yl]-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;dihydrochloride
CID 158223587
1-(2-acetamido-3,3-dimethylbutanoyl)-N-propan-2-ylpyrrolidine-2-carboxamide
CID 59540150
tert-butyl N-[(2S)-1-[(2S)-2-[(4-amino-1-cyclohexyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 58263371
(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-naphthalen-2-ylpyrrolidine-2-carboxamide
CID 11476147
bis[(1S,2S)-1-[[1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl] pentanedioate
CID 58384339
tert-butyl N-[(2S)-1-[(2S)-2-[(4-amino-1-cyclohexyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;propane
CID 158001079
ethyl (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-(10-aminodecylamino)propanoyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoate
CID 171329172

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-cyclohexyl-2-[6-[(2S)-2-cyclohexyl-2-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]ethoxy]hexoxy]ethyl]-1-[1-[(2S)-5-hydroxy-3,3-dimethyl-5-[(1S)-1-(methylamino)ethyl]pyrrolidin-2-yl]ethenyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(1S)-1-cyclohexyl-2-[6-[(2S)-2-cyclohexyl-2-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]ethoxy]hexoxy]ethyl]-1-[1-[(2S)-5-hydroxy-3,3-dimethyl-5-[(1S)-1-(methylamino)ethyl]pyrrolidin-2-yl]ethenyl]pyrrolidine-2-carboxamide (CID 89234466) is (2S)-N-[(1S)-1-cyclohexyl-2-[6-[(2S)-2-cyclohexyl-2-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]ethoxy]hexoxy]ethyl]-1-[1-[(2S)-5-hydroxy-3,3-dimethyl-5-[(1S)-1-(methylamino)ethyl]pyrrolidin-2-yl]ethenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(1S)-1-cyclohexyl-2-[6-[(2S)-2-cyclohexyl-2-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]ethoxy]hexoxy]ethyl]-1-[1-[(2S)-5-hydroxy-3,3-dimethyl-5-[(1S)-1-(methylamino)ethyl]pyrrolidin-2-yl]ethenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(1S)-1-cyclohexyl-2-[6-[(2S)-2-cyclohexyl-2-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]ethoxy]hexoxy]ethyl]-1-[1-[(2S)-5-hydroxy-3,3-dimethyl-5-[(1S)-1-(methylamino)ethyl]pyrrolidin-2-yl]ethenyl]pyrrolidine-2-carboxamide is C=C([C@H]1NC(O)([C@H](C)NC)CC1(C)C)N1CCC[C@H]1C(=O)N[C@H](COCCCCCCOC[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C1CCCCC1)C1CCCCC1.
What is the InChIKey of (2S)-N-[(1S)-1-cyclohexyl-2-[6-[(2S)-2-cyclohexyl-2-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]ethoxy]hexoxy]ethyl]-1-[1-[(2S)-5-hydroxy-3,3-dimethyl-5-[(1S)-1-(methylamino)ethyl]pyrrolidin-2-yl]ethenyl]pyrrolidine-2-carboxamide?
The InChIKey is HFGTZVATGGKFIX-XHFJQVPSSA-N. The full InChI is InChI=1S/C53H96N8O7/c1-36(54-9)47(62)58-46(51(4,5)6)50(65)61-30-22-28-44(61)49(64)57-42(40-25-17-14-18-26-40)34-68-32-20-12-11-19-31-67-33-41(39-23-15-13-16-24-39)56-48(63)43-27-21-29-60(43)37(2)45-52(7,8)35-53(66,59-45)38(3)55-10/h36,38-46,54-55,59,66H,2,11-35H2,1,3-10H3,(H,56,63)(H,57,64)(H,58,62)/t36-,38-,41+,42+,43-,44-,45+,46+,53?/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-cyclohexyl-2-[6-[(2S)-2-cyclohexyl-2-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]ethoxy]hexoxy]ethyl]-1-[1-[(2S)-5-hydroxy-3,3-dimethyl-5-[(1S)-1-(methylamino)ethyl]pyrrolidin-2-yl]ethenyl]pyrrolidine-2-carboxamide?
(2S)-N-[(1S)-1-cyclohexyl-2-[6-[(2S)-2-cyclohexyl-2-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]ethoxy]hexoxy]ethyl]-1-[1-[(2S)-5-hydroxy-3,3-dimethyl-5-[(1S)-1-(methylamino)ethyl]pyrrolidin-2-yl]ethenyl]pyrrolidine-2-carboxamide has a molecular weight of 957.40 g/mol, XLogP of 5.50, 25 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-cyclohexyl-2-[6-[(2S)-2-cyclohexyl-2-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]ethoxy]hexoxy]ethyl]-1-[1-[(2S)-5-hydroxy-3,3-dimethyl-5-[(1S)-1-(methylamino)ethyl]pyrrolidin-2-yl]ethenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 89234466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).