2-amino-3-[1-[6-[[1-[(1S)-1-[3-[(1R)-1-[4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-5-methylhexa-2,4-dienyl]-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-(methylamino)-3-oxopropoxy]-1-oxopropan-2-yl]-methylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid

C44H62ClN5O12S — CID 144647975

IUPAC2-amino-3-[1-[6-[[1-[(1S)-1-[3-[(1R)-1-[4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-5-methylhexa-2,4-dienyl]-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-(methylamino)-3-oxopropoxy]-1-oxopropan-2-yl]-methylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
SMILESCNC(=O)C[C@H](OC(=O)C(C)N(C)C(=O)CCCCCN1C(=O)CC(SCC(N)C(=O)O)C1=O)C1(C)OC1[C@H](C)C1CC(C/C=C/C=C(\C)Cc2ccc(Cl)c(OC)c2)NC(=O)O1
InChIInChI=1S/C44H62ClN5O12S/c1-25(19-28-16-17-30(45)33(20-28)59-7)13-10-11-14-29-21-32(60-43(58)48-29)26(2)39-44(4,62-39)35(23-36(51)47-5)61-42(57)27(3)49(6)37(52)15-9-8-12-18-50-38(53)22-34(40(50)54)63-24-31(46)41(55)56/h10-11,13,16-17,20,26-27,29,31-32,34-35,39H,8-9,12,14-15,18-19,21-24,46H2,1-7H3,(H,47,51)(H,48,58)(H,55,56)/b11-10+,25-13+/t26-,27?,29?,31?,32?,34?,35+,39?,44?/m1/s1
InChIKeyHNRJUQRNJFWFBZ-YDZXGNANSA-N
MW920.52 g/mol
LogP4.17
Rot. Bonds24

About 2-amino-3-[1-[6-[[1-[(1S)-1-[3-[(1R)-1-[4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-5-methylhexa-2,4-dienyl]-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-(methylamino)-3-oxopropoxy]-1-oxopropan-2-yl]-methylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid

2-amino-3-[1-[6-[[1-[(1S)-1-[3-[(1R)-1-[4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-5-methylhexa-2,4-dienyl]-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-(methylamino)-3-oxopropoxy]-1-oxopropan-2-yl]-methylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid (PubChem CID 144647975) has the molecular formula C44H62ClN5O12S and a molecular weight of 920.52 g/mol. Its IUPAC name is 2-amino-3-[1-[6-[[1-[(1S)-1-[3-[(1R)-1-[4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-5-methylhexa-2,4-dienyl]-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-(methylamino)-3-oxopropoxy]-1-oxopropan-2-yl]-methylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-amino-3-[1-[6-[[1-[(1S)-1-[3-[(1R)-1-[4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-5-methylhexa-2,4-dienyl]-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-(methylamino)-3-oxopropoxy]-1-oxopropan-2-yl]-methylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
PubChem CID144647975
Molecular FormulaC44H62ClN5O12S
Molecular Weight920.52 g/mol
Exact Mass919.38
IUPAC Name2-amino-3-[1-[6-[[1-[(1S)-1-[3-[(1R)-1-[4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-5-methylhexa-2,4-dienyl]-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-(methylamino)-3-oxopropoxy]-1-oxopropan-2-yl]-methylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
SMILESCNC(=O)C[C@H](OC(=O)C(C)N(C)C(=O)CCCCCN1C(=O)CC(SCC(N)C(=O)O)C1=O)C1(C)OC1[C@H](C)C1CC(C/C=C/C=C(\C)Cc2ccc(Cl)c(OC)c2)NC(=O)O1
InChIInChI=1S/C44H62ClN5O12S/c1-25(19-28-16-17-30(45)33(20-28)59-7)13-10-11-14-29-21-32(60-43(58)48-29)26(2)39-44(4,62-39)35(23-36(51)47-5)61-42(57)27(3)49(6)37(52)15-9-8-12-18-50-38(53)22-34(40(50)54)63-24-31(46)41(55)56/h10-11,13,16-17,20,26-27,29,31-32,34-35,39H,8-9,12,14-15,18-19,21-24,46H2,1-7H3,(H,47,51)(H,48,58)(H,55,56)/b11-10+,25-13+/t26-,27?,29?,31?,32?,34?,35+,39?,44?/m1/s1
InChIKeyHNRJUQRNJFWFBZ-YDZXGNANSA-N
XLogP4.17
TPSA236.50 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds24
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500920.52
LogP ≤ 54.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 2-amino-3-[1-[6-[[1-[(1S)-1-[3-[(1R)-1-[4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-5-methylhexa-2,4-dienyl]-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-(methylamino)-3-oxopropoxy]-1-oxopropan-2-yl]-methylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic 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

[(1S)-1-[3-[(1R)-1-[4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-5-methylhexa-2,4-dienyl]-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-(methylamino)-3-oxopropyl] (2S)-2-[methyl-[3-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoyl]amino]propanoate
CID 144648277
[(1S)-1-[3-[(1R)-1-[4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-5-methylhexa-2,4-dienyl]-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-(methylamino)-3-oxopropyl] 2-[methyl-[3-(methyldisulfanyl)propanoyl]amino]propanoate;ethane;methanol
CID 144648101
3-[(2S,3S)-3-[(1R)-1-[4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-5-methylhexa-2,4-dienyl]-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-N-methylpropanamide;cyclohexanecarboxamide;(2S)-2-[methyl-[3-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoyl]amino]propanoic acid;propane
CID 144648014
3-[3-[(1R)-1-[4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-5-methylhexa-2,4-dienyl]-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-N-methylpropanamide
CID 137491599
[1-[3-[1-[4-[(1E,3E)-5-(4-chloro-3-methoxyphenyl)-4-methylpenta-1,3-dienoxy]-4-methoxy-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-(methylamino)-3-oxopropyl] 2-[[2-[6-[(3-formyl-4-methylpentanoyl)-methylamino]hexanoylamino]acetyl]-methylamino]propanoate
CID 144648023
[1-[3-[1-[4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-1-methoxy-5-methylhexa-2,4-dienyl]-4-hydroxy-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-(methylamino)-3-oxopropyl] 2-(methylamino)propanoate
CID 144647965
[1-[3-[1-[4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-1-methoxy-5-methylhexa-2,4-dienyl]-4-hydroxy-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-(methylamino)-3-oxopropyl] 2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]-methylamino]propanoate;propylurea
CID 144647948
[1-[3-[1-[4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-1-methoxy-5-methylhexa-2,4-dienyl]-4-hydroxy-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-(methylamino)-3-oxopropyl] 2-[[2-[[5-(carbamoylamino)-1-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamoyl-methylamino]propanoate
CID 144648076
[1-[3-[1-[4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-1-methoxy-5-methylhexa-2,4-dienyl]-4-hydroxy-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-(methylamino)-3-oxopropyl] 2-[[2-[[5-(carbamoylamino)-1-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamoyl-methylamino]propanoate;propane
CID 144648075
[(1S)-3-[2-chloro-3-methoxy-N-methyl-5-[(2E)-2-methylpenta-2,4-dienyl]anilino]-1-[(2S,3S)-3-[1-[(4S,6S)-4-hydroxy-4-[(1R)-1-methoxyethyl]-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-oxopropyl] (2S)-2-[3-[1-[2-[[2-[2-[2-[[2-[2-[2-[[2-[1,3-bis(methylsulfanyl)propan-2-ylideneamino]oxyacetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate
CID 137395548
[(1S)-1-[3-[(2R,7E,9E)-11-(4-chloro-3-methoxyphenyl)-3-formyloxy-10-methyl-5-(methylamino)undeca-7,9-dien-2-yl]-2-methyloxiran-2-yl]-3-(methylamino)-3-oxopropyl] 2-(methylamino)propanoate
CID 144648048
[(1S)-1-[(2S,3S)-3-[(1R)-1-[(4S,6S)-4-[(1R,2E,4E)-6-[4-chloro-3-methoxy-5-(methylamino)phenyl]-1-methoxy-5-methylhexa-2,4-dienyl]-4-hydroxy-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-oxopropyl] (2S)-2-[3-[1-[2-[2-[2-[[2-[1-[(2-bromoacetyl)amino]-3-(prop-2-enoylamino)propan-2-yl]oxyacetyl]amino]ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate
CID 145262290

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[1-[6-[[1-[(1S)-1-[3-[(1R)-1-[4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-5-methylhexa-2,4-dienyl]-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-(methylamino)-3-oxopropoxy]-1-oxopropan-2-yl]-methylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid?
The IUPAC name of 2-amino-3-[1-[6-[[1-[(1S)-1-[3-[(1R)-1-[4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-5-methylhexa-2,4-dienyl]-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-(methylamino)-3-oxopropoxy]-1-oxopropan-2-yl]-methylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid (CID 144647975) is 2-amino-3-[1-[6-[[1-[(1S)-1-[3-[(1R)-1-[4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-5-methylhexa-2,4-dienyl]-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-(methylamino)-3-oxopropoxy]-1-oxopropan-2-yl]-methylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid.
What is the SMILES notation for 2-amino-3-[1-[6-[[1-[(1S)-1-[3-[(1R)-1-[4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-5-methylhexa-2,4-dienyl]-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-(methylamino)-3-oxopropoxy]-1-oxopropan-2-yl]-methylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid?
The canonical SMILES for 2-amino-3-[1-[6-[[1-[(1S)-1-[3-[(1R)-1-[4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-5-methylhexa-2,4-dienyl]-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-(methylamino)-3-oxopropoxy]-1-oxopropan-2-yl]-methylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid is CNC(=O)C[C@H](OC(=O)C(C)N(C)C(=O)CCCCCN1C(=O)CC(SCC(N)C(=O)O)C1=O)C1(C)OC1[C@H](C)C1CC(C/C=C/C=C(\C)Cc2ccc(Cl)c(OC)c2)NC(=O)O1.
What is the InChIKey of 2-amino-3-[1-[6-[[1-[(1S)-1-[3-[(1R)-1-[4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-5-methylhexa-2,4-dienyl]-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-(methylamino)-3-oxopropoxy]-1-oxopropan-2-yl]-methylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid?
The InChIKey is HNRJUQRNJFWFBZ-YDZXGNANSA-N. The full InChI is InChI=1S/C44H62ClN5O12S/c1-25(19-28-16-17-30(45)33(20-28)59-7)13-10-11-14-29-21-32(60-43(58)48-29)26(2)39-44(4,62-39)35(23-36(51)47-5)61-42(57)27(3)49(6)37(52)15-9-8-12-18-50-38(53)22-34(40(50)54)63-24-31(46)41(55)56/h10-11,13,16-17,20,26-27,29,31-32,34-35,39H,8-9,12,14-15,18-19,21-24,46H2,1-7H3,(H,47,51)(H,48,58)(H,55,56)/b11-10+,25-13+/t26-,27?,29?,31?,32?,34?,35+,39?,44?/m1/s1.
What are the key properties of 2-amino-3-[1-[6-[[1-[(1S)-1-[3-[(1R)-1-[4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-5-methylhexa-2,4-dienyl]-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-(methylamino)-3-oxopropoxy]-1-oxopropan-2-yl]-methylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid?
2-amino-3-[1-[6-[[1-[(1S)-1-[3-[(1R)-1-[4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-5-methylhexa-2,4-dienyl]-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-(methylamino)-3-oxopropoxy]-1-oxopropan-2-yl]-methylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid has a molecular weight of 920.52 g/mol, XLogP of 4.17, 24 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[1-[6-[[1-[(1S)-1-[3-[(1R)-1-[4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-5-methylhexa-2,4-dienyl]-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-(methylamino)-3-oxopropoxy]-1-oxopropan-2-yl]-methylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid is sourced from PubChem (CID 144647975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).