1-O-[2-amino-3-[2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propoxy]-3-oxopropyl] 4-O-[(2R,3R,4S,5R,6R)-6-[(1S)-2-chloro-1-[(1-methyl-4-propylpyrrolidine-2-carbonyl)amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] butanedioate

C36H52Cl3N5O14S — CID 90386745

IUPAC1-O-[2-amino-3-[2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propoxy]-3-oxopropyl] 4-O-[(2R,3R,4S,5R,6R)-6-[(1S)-2-chloro-1-[(1-methyl-4-propylpyrrolidine-2-carbonyl)amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] butanedioate
SMILESCCCC1CC(C(=O)N[C@H](C(C)Cl)[C@H]2O[C@H](SC)[C@H](OC(=O)CCC(=O)OCC(N)C(=O)OCC(NC(=O)C(Cl)Cl)C(O)c3ccc([N+](=O)[O-])cc3)[C@@H](O)[C@H]2O)N(C)C1
InChIInChI=1S/C36H52Cl3N5O14S/c1-5-6-18-13-23(43(3)14-18)33(50)42-26(17(2)37)30-28(48)29(49)31(36(58-30)59-4)57-25(46)12-11-24(45)55-15-21(40)35(52)56-16-22(41-34(51)32(38)39)27(47)19-7-9-20(10-8-19)44(53)54/h7-10,17-18,21-23,26-32,36,47-49H,5-6,11-16,40H2,1-4H3,(H,41,51)(H,42,50)/t17?,18?,21?,22?,23?,26-,27?,28-,29+,30-,31-,36-/m1/s1
InChIKeyDEBVJSQEACKBFS-XBAWTAEFSA-N
MW917.26 g/mol
LogP1.06
Rot. Bonds21

About 1-O-[2-amino-3-[2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propoxy]-3-oxopropyl] 4-O-[(2R,3R,4S,5R,6R)-6-[(1S)-2-chloro-1-[(1-methyl-4-propylpyrrolidine-2-carbonyl)amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] butanedioate

1-O-[2-amino-3-[2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propoxy]-3-oxopropyl] 4-O-[(2R,3R,4S,5R,6R)-6-[(1S)-2-chloro-1-[(1-methyl-4-propylpyrrolidine-2-carbonyl)amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] butanedioate (PubChem CID 90386745) has the molecular formula C36H52Cl3N5O14S and a molecular weight of 917.26 g/mol. Its IUPAC name is 1-O-[2-amino-3-[2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propoxy]-3-oxopropyl] 4-O-[(2R,3R,4S,5R,6R)-6-[(1S)-2-chloro-1-[(1-methyl-4-propylpyrrolidine-2-carbonyl)amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] butanedioate.

Molecular Properties

Compound Name1-O-[2-amino-3-[2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propoxy]-3-oxopropyl] 4-O-[(2R,3R,4S,5R,6R)-6-[(1S)-2-chloro-1-[(1-methyl-4-propylpyrrolidine-2-carbonyl)amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] butanedioate
PubChem CID90386745
Molecular FormulaC36H52Cl3N5O14S
Molecular Weight917.26 g/mol
Exact Mass915.23
IUPAC Name1-O-[2-amino-3-[2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propoxy]-3-oxopropyl] 4-O-[(2R,3R,4S,5R,6R)-6-[(1S)-2-chloro-1-[(1-methyl-4-propylpyrrolidine-2-carbonyl)amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] butanedioate
SMILESCCCC1CC(C(=O)N[C@H](C(C)Cl)[C@H]2O[C@H](SC)[C@H](OC(=O)CCC(=O)OCC(N)C(=O)OCC(NC(=O)C(Cl)Cl)C(O)c3ccc([N+](=O)[O-])cc3)[C@@H](O)[C@H]2O)N(C)C1
InChIInChI=1S/C36H52Cl3N5O14S/c1-5-6-18-13-23(43(3)14-18)33(50)42-26(17(2)37)30-28(48)29(49)31(36(58-30)59-4)57-25(46)12-11-24(45)55-15-21(40)35(52)56-16-22(41-34(51)32(38)39)27(47)19-7-9-20(10-8-19)44(53)54/h7-10,17-18,21-23,26-32,36,47-49H,5-6,11-16,40H2,1-4H3,(H,41,51)(H,42,50)/t17?,18?,21?,22?,23?,26-,27?,28-,29+,30-,31-,36-/m1/s1
InChIKeyDEBVJSQEACKBFS-XBAWTAEFSA-N
XLogP1.06
TPSA279.42 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds21
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500917.26
LogP ≤ 51.06
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-O-[2-amino-3-[2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propoxy]-3-oxopropyl] 4-O-[(2R,3R,4S,5R,6R)-6-[(1S)-2-chloro-1-[(1-methyl-4-propylpyrrolidine-2-carbonyl)amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] butanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-O-[2-amino-3-[2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propoxy]-3-oxopropyl] 4-O-[(2R,3R,4S,5R,6R)-6-[(1S)-2-chloro-1-[(1-methyl-4-propylpyrrolidine-2-carbonyl)amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] butanedioate?
The IUPAC name of 1-O-[2-amino-3-[2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propoxy]-3-oxopropyl] 4-O-[(2R,3R,4S,5R,6R)-6-[(1S)-2-chloro-1-[(1-methyl-4-propylpyrrolidine-2-carbonyl)amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] butanedioate (CID 90386745) is 1-O-[2-amino-3-[2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propoxy]-3-oxopropyl] 4-O-[(2R,3R,4S,5R,6R)-6-[(1S)-2-chloro-1-[(1-methyl-4-propylpyrrolidine-2-carbonyl)amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] butanedioate.
What is the SMILES notation for 1-O-[2-amino-3-[2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propoxy]-3-oxopropyl] 4-O-[(2R,3R,4S,5R,6R)-6-[(1S)-2-chloro-1-[(1-methyl-4-propylpyrrolidine-2-carbonyl)amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] butanedioate?
The canonical SMILES for 1-O-[2-amino-3-[2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propoxy]-3-oxopropyl] 4-O-[(2R,3R,4S,5R,6R)-6-[(1S)-2-chloro-1-[(1-methyl-4-propylpyrrolidine-2-carbonyl)amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] butanedioate is CCCC1CC(C(=O)N[C@H](C(C)Cl)[C@H]2O[C@H](SC)[C@H](OC(=O)CCC(=O)OCC(N)C(=O)OCC(NC(=O)C(Cl)Cl)C(O)c3ccc([N+](=O)[O-])cc3)[C@@H](O)[C@H]2O)N(C)C1.
What is the InChIKey of 1-O-[2-amino-3-[2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propoxy]-3-oxopropyl] 4-O-[(2R,3R,4S,5R,6R)-6-[(1S)-2-chloro-1-[(1-methyl-4-propylpyrrolidine-2-carbonyl)amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] butanedioate?
The InChIKey is DEBVJSQEACKBFS-XBAWTAEFSA-N. The full InChI is InChI=1S/C36H52Cl3N5O14S/c1-5-6-18-13-23(43(3)14-18)33(50)42-26(17(2)37)30-28(48)29(49)31(36(58-30)59-4)57-25(46)12-11-24(45)55-15-21(40)35(52)56-16-22(41-34(51)32(38)39)27(47)19-7-9-20(10-8-19)44(53)54/h7-10,17-18,21-23,26-32,36,47-49H,5-6,11-16,40H2,1-4H3,(H,41,51)(H,42,50)/t17?,18?,21?,22?,23?,26-,27?,28-,29+,30-,31-,36-/m1/s1.
What are the key properties of 1-O-[2-amino-3-[2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propoxy]-3-oxopropyl] 4-O-[(2R,3R,4S,5R,6R)-6-[(1S)-2-chloro-1-[(1-methyl-4-propylpyrrolidine-2-carbonyl)amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] butanedioate?
1-O-[2-amino-3-[2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propoxy]-3-oxopropyl] 4-O-[(2R,3R,4S,5R,6R)-6-[(1S)-2-chloro-1-[(1-methyl-4-propylpyrrolidine-2-carbonyl)amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] butanedioate has a molecular weight of 917.26 g/mol, XLogP of 1.06, 21 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2-amino-3-[2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propoxy]-3-oxopropyl] 4-O-[(2R,3R,4S,5R,6R)-6-[(1S)-2-chloro-1-[(1-methyl-4-propylpyrrolidine-2-carbonyl)amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] butanedioate is sourced from PubChem (CID 90386745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).