5-[[3-[2-[2-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-6-phosphono-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]ethoxy]propoxy]-3-methylbutyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

C43H54N7O16PS — CID 129027847

IUPAC5-[[3-[2-[2-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-6-phosphono-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]ethoxy]propoxy]-3-methylbutyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESCC(=O)N[C@H]1[C@H]([C@H](OC(=O)NCCOC(C)COC(C)(C)CCNC(=S)Nc2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)c2)[C@H](O)CO)OC(P(=O)(O)O)=C[C@@H]1N=C(N)N
InChIInChI=1S/C43H54N7O16PS/c1-21(62-14-13-47-42(58)66-37(31(55)19-51)38-36(48-22(2)52)30(50-40(44)45)18-34(65-38)67(59,60)61)20-63-43(3,4)11-12-46-41(68)49-23-5-8-26(29(15-23)39(56)57)35-27-9-6-24(53)16-32(27)64-33-17-25(54)7-10-28(33)35/h5-10,15-18,21,30-31,36-38,51,53,55H,11-14,19-20H2,1-4H3,(H,47,58)(H,48,52)(H,56,57)(H4,44,45,50)(H2,46,49,68)(H2,59,60,61)/t21?,30-,31+,36+,37+,38+/m0/s1
InChIKeyTYLNCXZRPLDGHV-GBVGHEPQSA-N
MW987.98 g/mol
LogP1.86
Rot. Bonds20

About 5-[[3-[2-[2-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-6-phosphono-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]ethoxy]propoxy]-3-methylbutyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

5-[[3-[2-[2-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-6-phosphono-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]ethoxy]propoxy]-3-methylbutyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (PubChem CID 129027847) has the molecular formula C43H54N7O16PS and a molecular weight of 987.98 g/mol. Its IUPAC name is 5-[[3-[2-[2-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-6-phosphono-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]ethoxy]propoxy]-3-methylbutyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

Molecular Properties

Compound Name5-[[3-[2-[2-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-6-phosphono-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]ethoxy]propoxy]-3-methylbutyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
PubChem CID129027847
Molecular FormulaC43H54N7O16PS
Molecular Weight987.98 g/mol
Exact Mass987.31
IUPAC Name5-[[3-[2-[2-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-6-phosphono-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]ethoxy]propoxy]-3-methylbutyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESCC(=O)N[C@H]1[C@H]([C@H](OC(=O)NCCOC(C)COC(C)(C)CCNC(=S)Nc2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)c2)[C@H](O)CO)OC(P(=O)(O)O)=C[C@@H]1N=C(N)N
InChIInChI=1S/C43H54N7O16PS/c1-21(62-14-13-47-42(58)66-37(31(55)19-51)38-36(48-22(2)52)30(50-40(44)45)18-34(65-38)67(59,60)61)20-63-43(3,4)11-12-46-41(68)49-23-5-8-26(29(15-23)39(56)57)35-27-9-6-24(53)16-32(27)64-33-17-25(54)7-10-28(33)35/h5-10,15-18,21,30-31,36-38,51,53,55H,11-14,19-20H2,1-4H3,(H,47,58)(H,48,52)(H,56,57)(H4,44,45,50)(H2,46,49,68)(H2,59,60,61)/t21?,30-,31+,36+,37+,38+/m0/s1
InChIKeyTYLNCXZRPLDGHV-GBVGHEPQSA-N
XLogP1.86
TPSA369.31 Ų
H-Bond Donors12
H-Bond Acceptors15
Rotatable Bonds20
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500987.98
LogP ≤ 51.86
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-[2-[2-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-6-phosphono-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]ethoxy]propoxy]-3-methylbutyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The IUPAC name of 5-[[3-[2-[2-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-6-phosphono-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]ethoxy]propoxy]-3-methylbutyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (CID 129027847) is 5-[[3-[2-[2-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-6-phosphono-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]ethoxy]propoxy]-3-methylbutyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.
What is the SMILES notation for 5-[[3-[2-[2-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-6-phosphono-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]ethoxy]propoxy]-3-methylbutyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The canonical SMILES for 5-[[3-[2-[2-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-6-phosphono-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]ethoxy]propoxy]-3-methylbutyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is CC(=O)N[C@H]1[C@H]([C@H](OC(=O)NCCOC(C)COC(C)(C)CCNC(=S)Nc2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)c2)[C@H](O)CO)OC(P(=O)(O)O)=C[C@@H]1N=C(N)N.
What is the InChIKey of 5-[[3-[2-[2-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-6-phosphono-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]ethoxy]propoxy]-3-methylbutyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The InChIKey is TYLNCXZRPLDGHV-GBVGHEPQSA-N. The full InChI is InChI=1S/C43H54N7O16PS/c1-21(62-14-13-47-42(58)66-37(31(55)19-51)38-36(48-22(2)52)30(50-40(44)45)18-34(65-38)67(59,60)61)20-63-43(3,4)11-12-46-41(68)49-23-5-8-26(29(15-23)39(56)57)35-27-9-6-24(53)16-32(27)64-33-17-25(54)7-10-28(33)35/h5-10,15-18,21,30-31,36-38,51,53,55H,11-14,19-20H2,1-4H3,(H,47,58)(H,48,52)(H,56,57)(H4,44,45,50)(H2,46,49,68)(H2,59,60,61)/t21?,30-,31+,36+,37+,38+/m0/s1.
What are the key properties of 5-[[3-[2-[2-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-6-phosphono-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]ethoxy]propoxy]-3-methylbutyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
5-[[3-[2-[2-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-6-phosphono-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]ethoxy]propoxy]-3-methylbutyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid has a molecular weight of 987.98 g/mol, XLogP of 1.86, 20 rotatable bonds, 12 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[2-[2-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-6-phosphono-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]ethoxy]propoxy]-3-methylbutyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 129027847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).