(2R)-2-[[2-[4-aminobutyl-[2-[4-aminobutyl-[2-[[2-[oxolan-2-ylmethyl-[2-[[2-[[2-[[2-[3-(2-oxopyrrolidin-1-yl)propylamino]acetyl]-[[3-(trifluoromethyl)phenyl]methyl]amino]acetyl]-[(1R)-1-phenylethyl]amino]acetyl]-prop-2-enylamino]acetyl]amino]acetyl]-[3-(2-oxopyrrolidin-1-yl)propyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-sulfanylpropanamide

C65H97F3N14O12S — CID 127052448

IUPAC(2R)-2-[[2-[4-aminobutyl-[2-[4-aminobutyl-[2-[[2-[oxolan-2-ylmethyl-[2-[[2-[[2-[[2-[3-(2-oxopyrrolidin-1-yl)propylamino]acetyl]-[[3-(trifluoromethyl)phenyl]methyl]amino]acetyl]-[(1R)-1-phenylethyl]amino]acetyl]-prop-2-enylamino]acetyl]amino]acetyl]-[3-(2-oxopyrrolidin-1-yl)propyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-sulfanylpropanamide
SMILESC=CCN(CC(=O)N(CC(=O)N(CCCN1CCCC1=O)CC(=O)N(CCCCN)CC(=O)N(CCCCN)CC(=O)N[C@@H](CS)C(N)=O)CC1CCCO1)C(=O)CN(C(=O)CN(Cc1cccc(C(F)(F)F)c1)C(=O)CNCCCN1CCCC1=O)[C@H](C)c1ccccc1
InChIInChI=1S/C65H97F3N14O12S/c1-3-27-76(62(91)46-82(48(2)50-18-5-4-6-19-50)63(92)45-80(38-49-17-11-20-51(36-49)65(66,67)68)57(86)37-72-26-15-32-74-30-12-22-55(74)84)43-61(90)81(39-52-21-14-35-94-52)44-60(89)79(34-16-33-75-31-13-23-56(75)85)42-59(88)78(29-10-8-25-70)41-58(87)77(28-9-7-24-69)40-54(83)73-53(47-95)64(71)93/h3-6,11,17-20,36,48,52-53,72,95H,1,7-10,12-16,21-35,37-47,69-70H2,2H3,(H2,71,93)(H,73,83)/t48-,52?,53+/m1/s1
InChIKeyGQTZTEZRVOYDCO-SMYYOSLBSA-N
MW1355.64 g/mol
LogP1.12
Rot. Bonds43

About (2R)-2-[[2-[4-aminobutyl-[2-[4-aminobutyl-[2-[[2-[oxolan-2-ylmethyl-[2-[[2-[[2-[[2-[3-(2-oxopyrrolidin-1-yl)propylamino]acetyl]-[[3-(trifluoromethyl)phenyl]methyl]amino]acetyl]-[(1R)-1-phenylethyl]amino]acetyl]-prop-2-enylamino]acetyl]amino]acetyl]-[3-(2-oxopyrrolidin-1-yl)propyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-sulfanylpropanamide

(2R)-2-[[2-[4-aminobutyl-[2-[4-aminobutyl-[2-[[2-[oxolan-2-ylmethyl-[2-[[2-[[2-[[2-[3-(2-oxopyrrolidin-1-yl)propylamino]acetyl]-[[3-(trifluoromethyl)phenyl]methyl]amino]acetyl]-[(1R)-1-phenylethyl]amino]acetyl]-prop-2-enylamino]acetyl]amino]acetyl]-[3-(2-oxopyrrolidin-1-yl)propyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-sulfanylpropanamide (PubChem CID 127052448) has the molecular formula C65H97F3N14O12S and a molecular weight of 1355.64 g/mol. Its IUPAC name is (2R)-2-[[2-[4-aminobutyl-[2-[4-aminobutyl-[2-[[2-[oxolan-2-ylmethyl-[2-[[2-[[2-[[2-[3-(2-oxopyrrolidin-1-yl)propylamino]acetyl]-[[3-(trifluoromethyl)phenyl]methyl]amino]acetyl]-[(1R)-1-phenylethyl]amino]acetyl]-prop-2-enylamino]acetyl]amino]acetyl]-[3-(2-oxopyrrolidin-1-yl)propyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-sulfanylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-[4-aminobutyl-[2-[4-aminobutyl-[2-[[2-[oxolan-2-ylmethyl-[2-[[2-[[2-[[2-[3-(2-oxopyrrolidin-1-yl)propylamino]acetyl]-[[3-(trifluoromethyl)phenyl]methyl]amino]acetyl]-[(1R)-1-phenylethyl]amino]acetyl]-prop-2-enylamino]acetyl]amino]acetyl]-[3-(2-oxopyrrolidin-1-yl)propyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-sulfanylpropanamide
PubChem CID127052448
Molecular FormulaC65H97F3N14O12S
Molecular Weight1355.64 g/mol
Exact Mass1354.71
IUPAC Name(2R)-2-[[2-[4-aminobutyl-[2-[4-aminobutyl-[2-[[2-[oxolan-2-ylmethyl-[2-[[2-[[2-[[2-[3-(2-oxopyrrolidin-1-yl)propylamino]acetyl]-[[3-(trifluoromethyl)phenyl]methyl]amino]acetyl]-[(1R)-1-phenylethyl]amino]acetyl]-prop-2-enylamino]acetyl]amino]acetyl]-[3-(2-oxopyrrolidin-1-yl)propyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-sulfanylpropanamide
SMILESC=CCN(CC(=O)N(CC(=O)N(CCCN1CCCC1=O)CC(=O)N(CCCCN)CC(=O)N(CCCCN)CC(=O)N[C@@H](CS)C(N)=O)CC1CCCO1)C(=O)CN(C(=O)CN(Cc1cccc(C(F)(F)F)c1)C(=O)CNCCCN1CCCC1=O)[C@H](C)c1ccccc1
InChIInChI=1S/C65H97F3N14O12S/c1-3-27-76(62(91)46-82(48(2)50-18-5-4-6-19-50)63(92)45-80(38-49-17-11-20-51(36-49)65(66,67)68)57(86)37-72-26-15-32-74-30-12-22-55(74)84)43-61(90)81(39-52-21-14-35-94-52)44-60(89)79(34-16-33-75-31-13-23-56(75)85)42-59(88)78(29-10-8-25-70)41-58(87)77(28-9-7-24-69)40-54(83)73-53(47-95)64(71)93/h3-6,11,17-20,36,48,52-53,72,95H,1,7-10,12-16,21-35,37-47,69-70H2,2H3,(H2,71,93)(H,73,83)/t48-,52?,53+/m1/s1
InChIKeyGQTZTEZRVOYDCO-SMYYOSLBSA-N
XLogP1.12
TPSA328.28 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds43
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001355.64
LogP ≤ 51.12
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2R)-2-[[2-[4-aminobutyl-[2-[4-aminobutyl-[2-[[2-[oxolan-2-ylmethyl-[2-[[2-[[2-[[2-[3-(2-oxopyrrolidin-1-yl)propylamino]acetyl]-[[3-(trifluoromethyl)phenyl]methyl]amino]acetyl]-[(1R)-1-phenylethyl]amino]acetyl]-prop-2-enylamino]acetyl]amino]acetyl]-[3-(2-oxopyrrolidin-1-yl)propyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-sulfanylpropanamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[4-aminobutyl-[2-[4-aminobutyl-[2-[[2-[oxolan-2-ylmethyl-[2-[[2-[[2-[[2-[3-(2-oxopyrrolidin-1-yl)propylamino]acetyl]-[[3-(trifluoromethyl)phenyl]methyl]amino]acetyl]-[(1R)-1-phenylethyl]amino]acetyl]-prop-2-enylamino]acetyl]amino]acetyl]-[3-(2-oxopyrrolidin-1-yl)propyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-sulfanylpropanamide?
The IUPAC name of (2R)-2-[[2-[4-aminobutyl-[2-[4-aminobutyl-[2-[[2-[oxolan-2-ylmethyl-[2-[[2-[[2-[[2-[3-(2-oxopyrrolidin-1-yl)propylamino]acetyl]-[[3-(trifluoromethyl)phenyl]methyl]amino]acetyl]-[(1R)-1-phenylethyl]amino]acetyl]-prop-2-enylamino]acetyl]amino]acetyl]-[3-(2-oxopyrrolidin-1-yl)propyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-sulfanylpropanamide (CID 127052448) is (2R)-2-[[2-[4-aminobutyl-[2-[4-aminobutyl-[2-[[2-[oxolan-2-ylmethyl-[2-[[2-[[2-[[2-[3-(2-oxopyrrolidin-1-yl)propylamino]acetyl]-[[3-(trifluoromethyl)phenyl]methyl]amino]acetyl]-[(1R)-1-phenylethyl]amino]acetyl]-prop-2-enylamino]acetyl]amino]acetyl]-[3-(2-oxopyrrolidin-1-yl)propyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-sulfanylpropanamide.
What is the SMILES notation for (2R)-2-[[2-[4-aminobutyl-[2-[4-aminobutyl-[2-[[2-[oxolan-2-ylmethyl-[2-[[2-[[2-[[2-[3-(2-oxopyrrolidin-1-yl)propylamino]acetyl]-[[3-(trifluoromethyl)phenyl]methyl]amino]acetyl]-[(1R)-1-phenylethyl]amino]acetyl]-prop-2-enylamino]acetyl]amino]acetyl]-[3-(2-oxopyrrolidin-1-yl)propyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-sulfanylpropanamide?
The canonical SMILES for (2R)-2-[[2-[4-aminobutyl-[2-[4-aminobutyl-[2-[[2-[oxolan-2-ylmethyl-[2-[[2-[[2-[[2-[3-(2-oxopyrrolidin-1-yl)propylamino]acetyl]-[[3-(trifluoromethyl)phenyl]methyl]amino]acetyl]-[(1R)-1-phenylethyl]amino]acetyl]-prop-2-enylamino]acetyl]amino]acetyl]-[3-(2-oxopyrrolidin-1-yl)propyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-sulfanylpropanamide is C=CCN(CC(=O)N(CC(=O)N(CCCN1CCCC1=O)CC(=O)N(CCCCN)CC(=O)N(CCCCN)CC(=O)N[C@@H](CS)C(N)=O)CC1CCCO1)C(=O)CN(C(=O)CN(Cc1cccc(C(F)(F)F)c1)C(=O)CNCCCN1CCCC1=O)[C@H](C)c1ccccc1.
What is the InChIKey of (2R)-2-[[2-[4-aminobutyl-[2-[4-aminobutyl-[2-[[2-[oxolan-2-ylmethyl-[2-[[2-[[2-[[2-[3-(2-oxopyrrolidin-1-yl)propylamino]acetyl]-[[3-(trifluoromethyl)phenyl]methyl]amino]acetyl]-[(1R)-1-phenylethyl]amino]acetyl]-prop-2-enylamino]acetyl]amino]acetyl]-[3-(2-oxopyrrolidin-1-yl)propyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-sulfanylpropanamide?
The InChIKey is GQTZTEZRVOYDCO-SMYYOSLBSA-N. The full InChI is InChI=1S/C65H97F3N14O12S/c1-3-27-76(62(91)46-82(48(2)50-18-5-4-6-19-50)63(92)45-80(38-49-17-11-20-51(36-49)65(66,67)68)57(86)37-72-26-15-32-74-30-12-22-55(74)84)43-61(90)81(39-52-21-14-35-94-52)44-60(89)79(34-16-33-75-31-13-23-56(75)85)42-59(88)78(29-10-8-25-70)41-58(87)77(28-9-7-24-69)40-54(83)73-53(47-95)64(71)93/h3-6,11,17-20,36,48,52-53,72,95H,1,7-10,12-16,21-35,37-47,69-70H2,2H3,(H2,71,93)(H,73,83)/t48-,52?,53+/m1/s1.
What are the key properties of (2R)-2-[[2-[4-aminobutyl-[2-[4-aminobutyl-[2-[[2-[oxolan-2-ylmethyl-[2-[[2-[[2-[[2-[3-(2-oxopyrrolidin-1-yl)propylamino]acetyl]-[[3-(trifluoromethyl)phenyl]methyl]amino]acetyl]-[(1R)-1-phenylethyl]amino]acetyl]-prop-2-enylamino]acetyl]amino]acetyl]-[3-(2-oxopyrrolidin-1-yl)propyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-sulfanylpropanamide?
(2R)-2-[[2-[4-aminobutyl-[2-[4-aminobutyl-[2-[[2-[oxolan-2-ylmethyl-[2-[[2-[[2-[[2-[3-(2-oxopyrrolidin-1-yl)propylamino]acetyl]-[[3-(trifluoromethyl)phenyl]methyl]amino]acetyl]-[(1R)-1-phenylethyl]amino]acetyl]-prop-2-enylamino]acetyl]amino]acetyl]-[3-(2-oxopyrrolidin-1-yl)propyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-sulfanylpropanamide has a molecular weight of 1355.64 g/mol, XLogP of 1.12, 43 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[4-aminobutyl-[2-[4-aminobutyl-[2-[[2-[oxolan-2-ylmethyl-[2-[[2-[[2-[[2-[3-(2-oxopyrrolidin-1-yl)propylamino]acetyl]-[[3-(trifluoromethyl)phenyl]methyl]amino]acetyl]-[(1R)-1-phenylethyl]amino]acetyl]-prop-2-enylamino]acetyl]amino]acetyl]-[3-(2-oxopyrrolidin-1-yl)propyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-sulfanylpropanamide is sourced from PubChem (CID 127052448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).