6-[4-[(Z)-3-amino-4-[amino-[2-[(2-bromoacetyl)amino]ethyl]amino]-1-(methylcarbamoyloxy)but-3-enyl]-2-nitrophenoxy]-4-hydroxyoxane-2-carboxylic acid;methoxyethane;N-[2-[[3-methoxy-5-methyl-1-[(2S)-2-[2-methyl-3-oxo-3-(2-phenylethylamino)propyl]pyrrolidin-1-yl]-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methylbutanamide;propane

C61H101BrN10O16 — CID 172566075

IUPAC6-[4-[(Z)-3-amino-4-[amino-[2-[(2-bromoacetyl)amino]ethyl]amino]-1-(methylcarbamoyloxy)but-3-enyl]-2-nitrophenoxy]-4-hydroxyoxane-2-carboxylic acid;methoxyethane;N-[2-[[3-methoxy-5-methyl-1-[(2S)-2-[2-methyl-3-oxo-3-(2-phenylethylamino)propyl]pyrrolidin-1-yl]-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methylbutanamide;propane
SMILESCCC.CCC(C)C(C(CC(=O)N1CCC[C@H]1CC(C)C(=O)NCCc1ccccc1)OC)N(C)C(=O)CNC(=O)CC(C)C.CCOC.CNC(=O)OC(C/C(N)=C/N(N)CCNC(=O)CBr)c1ccc(OC2CC(O)CC(C(=O)O)O2)c([N+](=O)[O-])c1
InChIInChI=1S/C33H54N4O5.C22H31BrN6O10.C3H8O.C3H8/c1-8-24(4)32(36(6)31(40)22-35-29(38)19-23(2)3)28(42-7)21-30(39)37-18-12-15-27(37)20-25(5)33(41)34-17-16-26-13-10-9-11-14-26;1-26-22(34)39-17(7-13(24)11-28(25)5-4-27-19(31)10-23)12-2-3-16(15(6-12)29(35)36)37-20-9-14(30)8-18(38-20)21(32)33;1-3-4-2;1-3-2/h9-11,13-14,23-25,27-28,32H,8,12,15-22H2,1-7H3,(H,34,41)(H,35,38);2-3,6,11,14,17-18,20,30H,4-5,7-10,24-25H2,1H3,(H,26,34)(H,27,31)(H,32,33);3H2,1-2H3;3H2,1-2H3/b;13-11-;;/t24?,25?,27-,28?,32?;;;/m0.../s1
InChIKeyASBGCQFZDDACSX-RRKKGBQVSA-N
MW1310.44 g/mol
LogP6.07
Rot. Bonds31

About 6-[4-[(Z)-3-amino-4-[amino-[2-[(2-bromoacetyl)amino]ethyl]amino]-1-(methylcarbamoyloxy)but-3-enyl]-2-nitrophenoxy]-4-hydroxyoxane-2-carboxylic acid;methoxyethane;N-[2-[[3-methoxy-5-methyl-1-[(2S)-2-[2-methyl-3-oxo-3-(2-phenylethylamino)propyl]pyrrolidin-1-yl]-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methylbutanamide;propane

6-[4-[(Z)-3-amino-4-[amino-[2-[(2-bromoacetyl)amino]ethyl]amino]-1-(methylcarbamoyloxy)but-3-enyl]-2-nitrophenoxy]-4-hydroxyoxane-2-carboxylic acid;methoxyethane;N-[2-[[3-methoxy-5-methyl-1-[(2S)-2-[2-methyl-3-oxo-3-(2-phenylethylamino)propyl]pyrrolidin-1-yl]-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methylbutanamide;propane (PubChem CID 172566075) has the molecular formula C61H101BrN10O16 and a molecular weight of 1310.44 g/mol. Its IUPAC name is 6-[4-[(Z)-3-amino-4-[amino-[2-[(2-bromoacetyl)amino]ethyl]amino]-1-(methylcarbamoyloxy)but-3-enyl]-2-nitrophenoxy]-4-hydroxyoxane-2-carboxylic acid;methoxyethane;N-[2-[[3-methoxy-5-methyl-1-[(2S)-2-[2-methyl-3-oxo-3-(2-phenylethylamino)propyl]pyrrolidin-1-yl]-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methylbutanamide;propane.

Molecular Properties

Compound Name6-[4-[(Z)-3-amino-4-[amino-[2-[(2-bromoacetyl)amino]ethyl]amino]-1-(methylcarbamoyloxy)but-3-enyl]-2-nitrophenoxy]-4-hydroxyoxane-2-carboxylic acid;methoxyethane;N-[2-[[3-methoxy-5-methyl-1-[(2S)-2-[2-methyl-3-oxo-3-(2-phenylethylamino)propyl]pyrrolidin-1-yl]-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methylbutanamide;propane
PubChem CID172566075
Molecular FormulaC61H101BrN10O16
Molecular Weight1310.44 g/mol
Exact Mass1308.66
IUPAC Name6-[4-[(Z)-3-amino-4-[amino-[2-[(2-bromoacetyl)amino]ethyl]amino]-1-(methylcarbamoyloxy)but-3-enyl]-2-nitrophenoxy]-4-hydroxyoxane-2-carboxylic acid;methoxyethane;N-[2-[[3-methoxy-5-methyl-1-[(2S)-2-[2-methyl-3-oxo-3-(2-phenylethylamino)propyl]pyrrolidin-1-yl]-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methylbutanamide;propane
SMILESCCC.CCC(C)C(C(CC(=O)N1CCC[C@H]1CC(C)C(=O)NCCc1ccccc1)OC)N(C)C(=O)CNC(=O)CC(C)C.CCOC.CNC(=O)OC(C/C(N)=C/N(N)CCNC(=O)CBr)c1ccc(OC2CC(O)CC(C(=O)O)O2)c([N+](=O)[O-])c1
InChIInChI=1S/C33H54N4O5.C22H31BrN6O10.C3H8O.C3H8/c1-8-24(4)32(36(6)31(40)22-35-29(38)19-23(2)3)28(42-7)21-30(39)37-18-12-15-27(37)20-25(5)33(41)34-17-16-26-13-10-9-11-14-26;1-26-22(34)39-17(7-13(24)11-28(25)5-4-27-19(31)10-23)12-2-3-16(15(6-12)29(35)36)37-20-9-14(30)8-18(38-20)21(32)33;1-3-4-2;1-3-2/h9-11,13-14,23-25,27-28,32H,8,12,15-22H2,1-7H3,(H,34,41)(H,35,38);2-3,6,11,14,17-18,20,30H,4-5,7-10,24-25H2,1H3,(H,26,34)(H,27,31)(H,32,33);3H2,1-2H3;3H2,1-2H3/b;13-11-;;/t24?,25?,27-,28?,32?;;;/m0.../s1
InChIKeyASBGCQFZDDACSX-RRKKGBQVSA-N
XLogP6.07
TPSA359.12 Ų
H-Bond Donors8
H-Bond Acceptors18
Rotatable Bonds31
Heavy Atoms88
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001310.44
LogP ≤ 56.07
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 6-[4-[(Z)-3-amino-4-[amino-[2-[(2-bromoacetyl)amino]ethyl]amino]-1-(methylcarbamoyloxy)but-3-enyl]-2-nitrophenoxy]-4-hydroxyoxane-2-carboxylic acid;methoxyethane;N-[2-[[3-methoxy-5-methyl-1-[(2S)-2-[2-methyl-3-oxo-3-(2-phenylethylamino)propyl]pyrrolidin-1-yl]-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methylbutanamide;propane with MolForge

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Related Compounds

N-[2-[[3-methoxy-5-methyl-1-[(2S)-2-[2-methyl-3-oxo-3-(2-phenylethylamino)propyl]pyrrolidin-1-yl]-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methylbutanamide
CID 172566077
N-[2-[[1-[2-[3-(benzylsulfanylamino)-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methyl-2-(methylamino)butanamide;propane
CID 145041783
(2S,3S,4S,5R,6S)-6-[4-[2-[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]-1-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxyethyl]-2-nitrophenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 172566082
N-[(2S,3S)-3-amino-1-[[(3R,4S,5S)-3-methoxy-1-[2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(2-phenylethylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-1-oxobutan-2-yl]-2-(dimethylamino)-3-methylbutanamide
CID 122531658
(2S)-3,5-dihydroxyoxane-2-carboxylic acid;N-[3-methoxy-1-[(2S)-2-[1-methoxy-3-[(2-methoxy-2-phenylethyl)amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 164901937
(3S,4R,5R)-3-methoxy-N-[(3S)-2-methoxy-3-methyl-4-oxo-4-(2-phenylethylamino)butyl]-5-methyl-4-[methyl-[2-(3-methylbutanoylamino)acetyl]amino]-N-propylheptanamide
CID 135229243
N-[2-[[(5S)-3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-(phenacylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methyl-2-(methylamino)butanamide
CID 144592043
N-[(3R,5S)-3-methoxy-1-[(2S)-2-[1-methoxy-3-[[(2S)-2-methoxy-2-phenylethyl]amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 164901954
2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[3-methoxy-5-methyl-1-[2-[1-methylsulfonyl-3-oxo-3-(2-phenylethylamino)propyl]pyrrolidin-1-yl]-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 10234032
2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[3-methyl-2-(methylamino)butanoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid;propan-1-ol
CID 145284962
(2S)-N-[(2S)-4-amino-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(2-phenylethylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-1-oxobutan-2-yl]-2-(dimethylamino)-3-methylbutanamide
CID 122531598
4-(2-aminoethyl)aniline;N-[2-[[3-methoxy-1-[2-(1-methoxy-2-methyl-3-oxopropyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methyl-2-(methylamino)butanamide;propane
CID 144590085

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(Z)-3-amino-4-[amino-[2-[(2-bromoacetyl)amino]ethyl]amino]-1-(methylcarbamoyloxy)but-3-enyl]-2-nitrophenoxy]-4-hydroxyoxane-2-carboxylic acid;methoxyethane;N-[2-[[3-methoxy-5-methyl-1-[(2S)-2-[2-methyl-3-oxo-3-(2-phenylethylamino)propyl]pyrrolidin-1-yl]-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methylbutanamide;propane?
The IUPAC name of 6-[4-[(Z)-3-amino-4-[amino-[2-[(2-bromoacetyl)amino]ethyl]amino]-1-(methylcarbamoyloxy)but-3-enyl]-2-nitrophenoxy]-4-hydroxyoxane-2-carboxylic acid;methoxyethane;N-[2-[[3-methoxy-5-methyl-1-[(2S)-2-[2-methyl-3-oxo-3-(2-phenylethylamino)propyl]pyrrolidin-1-yl]-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methylbutanamide;propane (CID 172566075) is 6-[4-[(Z)-3-amino-4-[amino-[2-[(2-bromoacetyl)amino]ethyl]amino]-1-(methylcarbamoyloxy)but-3-enyl]-2-nitrophenoxy]-4-hydroxyoxane-2-carboxylic acid;methoxyethane;N-[2-[[3-methoxy-5-methyl-1-[(2S)-2-[2-methyl-3-oxo-3-(2-phenylethylamino)propyl]pyrrolidin-1-yl]-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methylbutanamide;propane.
What is the SMILES notation for 6-[4-[(Z)-3-amino-4-[amino-[2-[(2-bromoacetyl)amino]ethyl]amino]-1-(methylcarbamoyloxy)but-3-enyl]-2-nitrophenoxy]-4-hydroxyoxane-2-carboxylic acid;methoxyethane;N-[2-[[3-methoxy-5-methyl-1-[(2S)-2-[2-methyl-3-oxo-3-(2-phenylethylamino)propyl]pyrrolidin-1-yl]-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methylbutanamide;propane?
The canonical SMILES for 6-[4-[(Z)-3-amino-4-[amino-[2-[(2-bromoacetyl)amino]ethyl]amino]-1-(methylcarbamoyloxy)but-3-enyl]-2-nitrophenoxy]-4-hydroxyoxane-2-carboxylic acid;methoxyethane;N-[2-[[3-methoxy-5-methyl-1-[(2S)-2-[2-methyl-3-oxo-3-(2-phenylethylamino)propyl]pyrrolidin-1-yl]-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methylbutanamide;propane is CCC.CCC(C)C(C(CC(=O)N1CCC[C@H]1CC(C)C(=O)NCCc1ccccc1)OC)N(C)C(=O)CNC(=O)CC(C)C.CCOC.CNC(=O)OC(C/C(N)=C/N(N)CCNC(=O)CBr)c1ccc(OC2CC(O)CC(C(=O)O)O2)c([N+](=O)[O-])c1.
What is the InChIKey of 6-[4-[(Z)-3-amino-4-[amino-[2-[(2-bromoacetyl)amino]ethyl]amino]-1-(methylcarbamoyloxy)but-3-enyl]-2-nitrophenoxy]-4-hydroxyoxane-2-carboxylic acid;methoxyethane;N-[2-[[3-methoxy-5-methyl-1-[(2S)-2-[2-methyl-3-oxo-3-(2-phenylethylamino)propyl]pyrrolidin-1-yl]-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methylbutanamide;propane?
The InChIKey is ASBGCQFZDDACSX-RRKKGBQVSA-N. The full InChI is InChI=1S/C33H54N4O5.C22H31BrN6O10.C3H8O.C3H8/c1-8-24(4)32(36(6)31(40)22-35-29(38)19-23(2)3)28(42-7)21-30(39)37-18-12-15-27(37)20-25(5)33(41)34-17-16-26-13-10-9-11-14-26;1-26-22(34)39-17(7-13(24)11-28(25)5-4-27-19(31)10-23)12-2-3-16(15(6-12)29(35)36)37-20-9-14(30)8-18(38-20)21(32)33;1-3-4-2;1-3-2/h9-11,13-14,23-25,27-28,32H,8,12,15-22H2,1-7H3,(H,34,41)(H,35,38);2-3,6,11,14,17-18,20,30H,4-5,7-10,24-25H2,1H3,(H,26,34)(H,27,31)(H,32,33);3H2,1-2H3;3H2,1-2H3/b;13-11-;;/t24?,25?,27-,28?,32?;;;/m0.../s1.
What are the key properties of 6-[4-[(Z)-3-amino-4-[amino-[2-[(2-bromoacetyl)amino]ethyl]amino]-1-(methylcarbamoyloxy)but-3-enyl]-2-nitrophenoxy]-4-hydroxyoxane-2-carboxylic acid;methoxyethane;N-[2-[[3-methoxy-5-methyl-1-[(2S)-2-[2-methyl-3-oxo-3-(2-phenylethylamino)propyl]pyrrolidin-1-yl]-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methylbutanamide;propane?
6-[4-[(Z)-3-amino-4-[amino-[2-[(2-bromoacetyl)amino]ethyl]amino]-1-(methylcarbamoyloxy)but-3-enyl]-2-nitrophenoxy]-4-hydroxyoxane-2-carboxylic acid;methoxyethane;N-[2-[[3-methoxy-5-methyl-1-[(2S)-2-[2-methyl-3-oxo-3-(2-phenylethylamino)propyl]pyrrolidin-1-yl]-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methylbutanamide;propane has a molecular weight of 1310.44 g/mol, XLogP of 6.07, 31 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(Z)-3-amino-4-[amino-[2-[(2-bromoacetyl)amino]ethyl]amino]-1-(methylcarbamoyloxy)but-3-enyl]-2-nitrophenoxy]-4-hydroxyoxane-2-carboxylic acid;methoxyethane;N-[2-[[3-methoxy-5-methyl-1-[(2S)-2-[2-methyl-3-oxo-3-(2-phenylethylamino)propyl]pyrrolidin-1-yl]-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methylbutanamide;propane is sourced from PubChem (CID 172566075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).