(2S)-2-amino-4-[[(5-aminoperoxythiophen-2-yl)-hydroxymethyl]-hydroxyphosphoryl]butanoic acid;(2S)-2-amino-4-[hydroxy-[hydroxy-(5-nitrofuran-2-yl)methyl]phosphoryl]butanoic acid;[(5-aminoperoxythiophen-2-yl)-hydroxymethyl]-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid;hydroxy-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-oxophosphanium;[hydroxy-(5-nitrofuran-2-yl)methyl]-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid;methane;3-methylpenta-1,4-diene

C78H119N9O40P5S2+ — CID 161409499

IUPAC(2S)-2-amino-4-[[(5-aminoperoxythiophen-2-yl)-hydroxymethyl]-hydroxyphosphoryl]butanoic acid;(2S)-2-amino-4-[hydroxy-[hydroxy-(5-nitrofuran-2-yl)methyl]phosphoryl]butanoic acid;[(5-aminoperoxythiophen-2-yl)-hydroxymethyl]-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid;hydroxy-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-oxophosphanium;[hydroxy-(5-nitrofuran-2-yl)methyl]-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid;methane;3-methylpenta-1,4-diene
SMILESC.C.C.C.C.C=CC(C)C=C.COC(=O)[C@H](CCP(=O)(O)C(O)c1ccc(OON)s1)NC(=O)OCc1ccccc1.COC(=O)[C@H](CCP(=O)(O)C(O)c1ccc([N+](=O)[O-])o1)NC(=O)OCc1ccccc1.COC(=O)[C@H](CC[P+](=O)O)NC(=O)OCc1ccccc1.NOOc1ccc(C(O)P(=O)(O)CC[C@H](N)C(=O)O)s1.N[C@@H](CCP(=O)(O)C(O)c1ccc([N+](=O)[O-])o1)C(=O)O
InChIInChI=1S/C18H21N2O10P.C18H23N2O9PS.C13H16NO6P.C9H13N2O8P.C9H15N2O7PS.C6H10.5CH4/c1-28-16(21)13(19-18(23)29-11-12-5-3-2-4-6-12)9-10-31(26,27)17(22)14-7-8-15(30-14)20(24)25;1-26-16(21)13(20-18(23)27-11-12-5-3-2-4-6-12)9-10-30(24,25)17(22)14-7-8-15(31-14)28-29-19;1-19-12(15)11(7-8-21(17)18)14-13(16)20-9-10-5-3-2-4-6-10;10-5(8(12)13)3-4-20(17,18)9(14)6-1-2-7(19-6)11(15)16;10-5(8(12)13)3-4-19(15,16)9(14)6-1-2-7(20-6)17-18-11;1-4-6(3)5-2;;;;;/h2-8,13,17,22H,9-11H2,1H3,(H,19,23)(H,26,27);2-8,13,17,22H,9-11,19H2,1H3,(H,20,23)(H,24,25);2-6,11H,7-9H2,1H3,(H-,14,16,17,18);1-2,5,9,14H,3-4,10H2,(H,12,13)(H,17,18);1-2,5,9,14H,3-4,10-11H2,(H,12,13)(H,15,16);4-6H,1-2H2,3H3;5*1H4/p+1/t2*13-,17?;11-;2*5-,9?;;;;;;/m00000....../s1
InChIKeyBEIQYOVXVJWHLQ-YUCNJBIISA-O
MW2041.84 g/mol
LogP11.36
Rot. Bonds45

About (2S)-2-amino-4-[[(5-aminoperoxythiophen-2-yl)-hydroxymethyl]-hydroxyphosphoryl]butanoic acid;(2S)-2-amino-4-[hydroxy-[hydroxy-(5-nitrofuran-2-yl)methyl]phosphoryl]butanoic acid;[(5-aminoperoxythiophen-2-yl)-hydroxymethyl]-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid;hydroxy-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-oxophosphanium;[hydroxy-(5-nitrofuran-2-yl)methyl]-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid;methane;3-methylpenta-1,4-diene

(2S)-2-amino-4-[[(5-aminoperoxythiophen-2-yl)-hydroxymethyl]-hydroxyphosphoryl]butanoic acid;(2S)-2-amino-4-[hydroxy-[hydroxy-(5-nitrofuran-2-yl)methyl]phosphoryl]butanoic acid;[(5-aminoperoxythiophen-2-yl)-hydroxymethyl]-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid;hydroxy-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-oxophosphanium;[hydroxy-(5-nitrofuran-2-yl)methyl]-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid;methane;3-methylpenta-1,4-diene (PubChem CID 161409499) has the molecular formula C78H119N9O40P5S2+ and a molecular weight of 2041.84 g/mol. Its IUPAC name is (2S)-2-amino-4-[[(5-aminoperoxythiophen-2-yl)-hydroxymethyl]-hydroxyphosphoryl]butanoic acid;(2S)-2-amino-4-[hydroxy-[hydroxy-(5-nitrofuran-2-yl)methyl]phosphoryl]butanoic acid;[(5-aminoperoxythiophen-2-yl)-hydroxymethyl]-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid;hydroxy-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-oxophosphanium;[hydroxy-(5-nitrofuran-2-yl)methyl]-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid;methane;3-methylpenta-1,4-diene.

Molecular Properties

Compound Name(2S)-2-amino-4-[[(5-aminoperoxythiophen-2-yl)-hydroxymethyl]-hydroxyphosphoryl]butanoic acid;(2S)-2-amino-4-[hydroxy-[hydroxy-(5-nitrofuran-2-yl)methyl]phosphoryl]butanoic acid;[(5-aminoperoxythiophen-2-yl)-hydroxymethyl]-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid;hydroxy-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-oxophosphanium;[hydroxy-(5-nitrofuran-2-yl)methyl]-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid;methane;3-methylpenta-1,4-diene
PubChem CID161409499
Molecular FormulaC78H119N9O40P5S2+
Molecular Weight2041.84 g/mol
Exact Mass2040.57
IUPAC Name(2S)-2-amino-4-[[(5-aminoperoxythiophen-2-yl)-hydroxymethyl]-hydroxyphosphoryl]butanoic acid;(2S)-2-amino-4-[hydroxy-[hydroxy-(5-nitrofuran-2-yl)methyl]phosphoryl]butanoic acid;[(5-aminoperoxythiophen-2-yl)-hydroxymethyl]-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid;hydroxy-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-oxophosphanium;[hydroxy-(5-nitrofuran-2-yl)methyl]-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid;methane;3-methylpenta-1,4-diene
SMILESC.C.C.C.C.C=CC(C)C=C.COC(=O)[C@H](CCP(=O)(O)C(O)c1ccc(OON)s1)NC(=O)OCc1ccccc1.COC(=O)[C@H](CCP(=O)(O)C(O)c1ccc([N+](=O)[O-])o1)NC(=O)OCc1ccccc1.COC(=O)[C@H](CC[P+](=O)O)NC(=O)OCc1ccccc1.NOOc1ccc(C(O)P(=O)(O)CC[C@H](N)C(=O)O)s1.N[C@@H](CCP(=O)(O)C(O)c1ccc([N+](=O)[O-])o1)C(=O)O
InChIInChI=1S/C18H21N2O10P.C18H23N2O9PS.C13H16NO6P.C9H13N2O8P.C9H15N2O7PS.C6H10.5CH4/c1-28-16(21)13(19-18(23)29-11-12-5-3-2-4-6-12)9-10-31(26,27)17(22)14-7-8-15(30-14)20(24)25;1-26-16(21)13(20-18(23)27-11-12-5-3-2-4-6-12)9-10-30(24,25)17(22)14-7-8-15(31-14)28-29-19;1-19-12(15)11(7-8-21(17)18)14-13(16)20-9-10-5-3-2-4-6-10;10-5(8(12)13)3-4-20(17,18)9(14)6-1-2-7(19-6)11(15)16;10-5(8(12)13)3-4-19(15,16)9(14)6-1-2-7(20-6)17-18-11;1-4-6(3)5-2;;;;;/h2-8,13,17,22H,9-11H2,1H3,(H,19,23)(H,26,27);2-8,13,17,22H,9-11,19H2,1H3,(H,20,23)(H,24,25);2-6,11H,7-9H2,1H3,(H-,14,16,17,18);1-2,5,9,14H,3-4,10H2,(H,12,13)(H,17,18);1-2,5,9,14H,3-4,10-11H2,(H,12,13)(H,15,16);4-6H,1-2H2,3H3;5*1H4/p+1/t2*13-,17?;11-;2*5-,9?;;;;;;/m00000....../s1
InChIKeyBEIQYOVXVJWHLQ-YUCNJBIISA-O
XLogP11.36
TPSA789.47 Ų
H-Bond Donors18
H-Bond Acceptors39
Rotatable Bonds45
Heavy Atoms134
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002041.84
LogP ≤ 511.36
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1039

Computed Properties (RDKit)

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

Analyze (2S)-2-amino-4-[[(5-aminoperoxythiophen-2-yl)-hydroxymethyl]-hydroxyphosphoryl]butanoic acid;(2S)-2-amino-4-[hydroxy-[hydroxy-(5-nitrofuran-2-yl)methyl]phosphoryl]butanoic acid;[(5-aminoperoxythiophen-2-yl)-hydroxymethyl]-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid;hydroxy-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-oxophosphanium;[hydroxy-(5-nitrofuran-2-yl)methyl]-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid;methane;3-methylpenta-1,4-diene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[[(5-aminoperoxythiophen-2-yl)-hydroxymethyl]-hydroxyphosphoryl]butanoic acid;(2S)-2-amino-4-[hydroxy-[hydroxy-(5-nitrofuran-2-yl)methyl]phosphoryl]butanoic acid;[(5-aminoperoxythiophen-2-yl)-hydroxymethyl]-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid;hydroxy-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-oxophosphanium;[hydroxy-(5-nitrofuran-2-yl)methyl]-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid;methane;3-methylpenta-1,4-diene?
The IUPAC name of (2S)-2-amino-4-[[(5-aminoperoxythiophen-2-yl)-hydroxymethyl]-hydroxyphosphoryl]butanoic acid;(2S)-2-amino-4-[hydroxy-[hydroxy-(5-nitrofuran-2-yl)methyl]phosphoryl]butanoic acid;[(5-aminoperoxythiophen-2-yl)-hydroxymethyl]-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid;hydroxy-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-oxophosphanium;[hydroxy-(5-nitrofuran-2-yl)methyl]-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid;methane;3-methylpenta-1,4-diene (CID 161409499) is (2S)-2-amino-4-[[(5-aminoperoxythiophen-2-yl)-hydroxymethyl]-hydroxyphosphoryl]butanoic acid;(2S)-2-amino-4-[hydroxy-[hydroxy-(5-nitrofuran-2-yl)methyl]phosphoryl]butanoic acid;[(5-aminoperoxythiophen-2-yl)-hydroxymethyl]-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid;hydroxy-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-oxophosphanium;[hydroxy-(5-nitrofuran-2-yl)methyl]-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid;methane;3-methylpenta-1,4-diene.
What is the SMILES notation for (2S)-2-amino-4-[[(5-aminoperoxythiophen-2-yl)-hydroxymethyl]-hydroxyphosphoryl]butanoic acid;(2S)-2-amino-4-[hydroxy-[hydroxy-(5-nitrofuran-2-yl)methyl]phosphoryl]butanoic acid;[(5-aminoperoxythiophen-2-yl)-hydroxymethyl]-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid;hydroxy-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-oxophosphanium;[hydroxy-(5-nitrofuran-2-yl)methyl]-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid;methane;3-methylpenta-1,4-diene?
The canonical SMILES for (2S)-2-amino-4-[[(5-aminoperoxythiophen-2-yl)-hydroxymethyl]-hydroxyphosphoryl]butanoic acid;(2S)-2-amino-4-[hydroxy-[hydroxy-(5-nitrofuran-2-yl)methyl]phosphoryl]butanoic acid;[(5-aminoperoxythiophen-2-yl)-hydroxymethyl]-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid;hydroxy-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-oxophosphanium;[hydroxy-(5-nitrofuran-2-yl)methyl]-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid;methane;3-methylpenta-1,4-diene is C.C.C.C.C.C=CC(C)C=C.COC(=O)[C@H](CCP(=O)(O)C(O)c1ccc(OON)s1)NC(=O)OCc1ccccc1.COC(=O)[C@H](CCP(=O)(O)C(O)c1ccc([N+](=O)[O-])o1)NC(=O)OCc1ccccc1.COC(=O)[C@H](CC[P+](=O)O)NC(=O)OCc1ccccc1.NOOc1ccc(C(O)P(=O)(O)CC[C@H](N)C(=O)O)s1.N[C@@H](CCP(=O)(O)C(O)c1ccc([N+](=O)[O-])o1)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-[[(5-aminoperoxythiophen-2-yl)-hydroxymethyl]-hydroxyphosphoryl]butanoic acid;(2S)-2-amino-4-[hydroxy-[hydroxy-(5-nitrofuran-2-yl)methyl]phosphoryl]butanoic acid;[(5-aminoperoxythiophen-2-yl)-hydroxymethyl]-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid;hydroxy-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-oxophosphanium;[hydroxy-(5-nitrofuran-2-yl)methyl]-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid;methane;3-methylpenta-1,4-diene?
The InChIKey is BEIQYOVXVJWHLQ-YUCNJBIISA-O. The full InChI is InChI=1S/C18H21N2O10P.C18H23N2O9PS.C13H16NO6P.C9H13N2O8P.C9H15N2O7PS.C6H10.5CH4/c1-28-16(21)13(19-18(23)29-11-12-5-3-2-4-6-12)9-10-31(26,27)17(22)14-7-8-15(30-14)20(24)25;1-26-16(21)13(20-18(23)27-11-12-5-3-2-4-6-12)9-10-30(24,25)17(22)14-7-8-15(31-14)28-29-19;1-19-12(15)11(7-8-21(17)18)14-13(16)20-9-10-5-3-2-4-6-10;10-5(8(12)13)3-4-20(17,18)9(14)6-1-2-7(19-6)11(15)16;10-5(8(12)13)3-4-19(15,16)9(14)6-1-2-7(20-6)17-18-11;1-4-6(3)5-2;;;;;/h2-8,13,17,22H,9-11H2,1H3,(H,19,23)(H,26,27);2-8,13,17,22H,9-11,19H2,1H3,(H,20,23)(H,24,25);2-6,11H,7-9H2,1H3,(H-,14,16,17,18);1-2,5,9,14H,3-4,10H2,(H,12,13)(H,17,18);1-2,5,9,14H,3-4,10-11H2,(H,12,13)(H,15,16);4-6H,1-2H2,3H3;5*1H4/p+1/t2*13-,17?;11-;2*5-,9?;;;;;;/m00000....../s1.
What are the key properties of (2S)-2-amino-4-[[(5-aminoperoxythiophen-2-yl)-hydroxymethyl]-hydroxyphosphoryl]butanoic acid;(2S)-2-amino-4-[hydroxy-[hydroxy-(5-nitrofuran-2-yl)methyl]phosphoryl]butanoic acid;[(5-aminoperoxythiophen-2-yl)-hydroxymethyl]-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid;hydroxy-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-oxophosphanium;[hydroxy-(5-nitrofuran-2-yl)methyl]-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid;methane;3-methylpenta-1,4-diene?
(2S)-2-amino-4-[[(5-aminoperoxythiophen-2-yl)-hydroxymethyl]-hydroxyphosphoryl]butanoic acid;(2S)-2-amino-4-[hydroxy-[hydroxy-(5-nitrofuran-2-yl)methyl]phosphoryl]butanoic acid;[(5-aminoperoxythiophen-2-yl)-hydroxymethyl]-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid;hydroxy-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-oxophosphanium;[hydroxy-(5-nitrofuran-2-yl)methyl]-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid;methane;3-methylpenta-1,4-diene has a molecular weight of 2041.84 g/mol, XLogP of 11.36, 45 rotatable bonds, 18 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[[(5-aminoperoxythiophen-2-yl)-hydroxymethyl]-hydroxyphosphoryl]butanoic acid;(2S)-2-amino-4-[hydroxy-[hydroxy-(5-nitrofuran-2-yl)methyl]phosphoryl]butanoic acid;[(5-aminoperoxythiophen-2-yl)-hydroxymethyl]-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid;hydroxy-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-oxophosphanium;[hydroxy-(5-nitrofuran-2-yl)methyl]-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid;methane;3-methylpenta-1,4-diene is sourced from PubChem (CID 161409499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).