(2R,3R,4R)-2-[(1R,2R)-1-[2-[9-[[2-[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]acetyl]amino]nonylamino]-2-oxoethoxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid

C36H61N9O15 — CID 159952662

IUPAC(2R,3R,4R)-2-[(1R,2R)-1-[2-[9-[[2-[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]acetyl]amino]nonylamino]-2-oxoethoxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCC(=O)N[C@H]1[C@H]([C@H](OCC(=O)NCCCCCCCCCNC(=O)CO[C@@H]([C@@H]2OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]2C)[C@H](O)CO)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1N=C(N)N
InChIInChI=1S/C36H61N9O15/c1-18-20(44-35(37)38)12-24(33(53)54)59-29(18)30(22(49)14-46)57-16-26(51)41-10-8-6-4-3-5-7-9-11-42-27(52)17-58-31(23(50)15-47)32-28(43-19(2)48)21(45-36(39)40)13-25(60-32)34(55)56/h12-13,18,20-23,28-32,46-47,49-50H,3-11,14-17H2,1-2H3,(H,41,51)(H,42,52)(H,43,48)(H,53,54)(H,55,56)(H4,37,38,44)(H4,39,40,45)/t18-,20+,21+,22-,23-,28-,29-,30-,31-,32-/m1/s1
InChIKeyOCHRNZJXKWYGSQ-LPIRXWJRSA-N
MW859.93 g/mol
LogP-4.41
Rot. Bonds27

About (2R,3R,4R)-2-[(1R,2R)-1-[2-[9-[[2-[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]acetyl]amino]nonylamino]-2-oxoethoxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid

(2R,3R,4R)-2-[(1R,2R)-1-[2-[9-[[2-[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]acetyl]amino]nonylamino]-2-oxoethoxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 159952662) has the molecular formula C36H61N9O15 and a molecular weight of 859.93 g/mol. Its IUPAC name is (2R,3R,4R)-2-[(1R,2R)-1-[2-[9-[[2-[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]acetyl]amino]nonylamino]-2-oxoethoxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,4R)-2-[(1R,2R)-1-[2-[9-[[2-[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]acetyl]amino]nonylamino]-2-oxoethoxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid
PubChem CID159952662
Molecular FormulaC36H61N9O15
Molecular Weight859.93 g/mol
Exact Mass859.43
IUPAC Name(2R,3R,4R)-2-[(1R,2R)-1-[2-[9-[[2-[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]acetyl]amino]nonylamino]-2-oxoethoxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCC(=O)N[C@H]1[C@H]([C@H](OCC(=O)NCCCCCCCCCNC(=O)CO[C@@H]([C@@H]2OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]2C)[C@H](O)CO)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1N=C(N)N
InChIInChI=1S/C36H61N9O15/c1-18-20(44-35(37)38)12-24(33(53)54)59-29(18)30(22(49)14-46)57-16-26(51)41-10-8-6-4-3-5-7-9-11-42-27(52)17-58-31(23(50)15-47)32-28(43-19(2)48)21(45-36(39)40)13-25(60-32)34(55)56/h12-13,18,20-23,28-32,46-47,49-50H,3-11,14-17H2,1-2H3,(H,41,51)(H,42,52)(H,43,48)(H,53,54)(H,55,56)(H4,37,38,44)(H4,39,40,45)/t18-,20+,21+,22-,23-,28-,29-,30-,31-,32-/m1/s1
InChIKeyOCHRNZJXKWYGSQ-LPIRXWJRSA-N
XLogP-4.41
TPSA408.54 Ų
H-Bond Donors13
H-Bond Acceptors15
Rotatable Bonds27
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500859.93
LogP ≤ 5-4.41
H-Bond Donors ≤ 513
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'}

Analyze (2R,3R,4R)-2-[(1R,2R)-1-[2-[9-[[2-[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]acetyl]amino]nonylamino]-2-oxoethoxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R)-2-[(1R,2R)-1-[2-[9-[[2-[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]acetyl]amino]nonylamino]-2-oxoethoxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid?
The IUPAC name of (2R,3R,4R)-2-[(1R,2R)-1-[2-[9-[[2-[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]acetyl]amino]nonylamino]-2-oxoethoxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 159952662) is (2R,3R,4R)-2-[(1R,2R)-1-[2-[9-[[2-[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]acetyl]amino]nonylamino]-2-oxoethoxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid.
What is the SMILES notation for (2R,3R,4R)-2-[(1R,2R)-1-[2-[9-[[2-[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]acetyl]amino]nonylamino]-2-oxoethoxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid?
The canonical SMILES for (2R,3R,4R)-2-[(1R,2R)-1-[2-[9-[[2-[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]acetyl]amino]nonylamino]-2-oxoethoxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid is CC(=O)N[C@H]1[C@H]([C@H](OCC(=O)NCCCCCCCCCNC(=O)CO[C@@H]([C@@H]2OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]2C)[C@H](O)CO)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1N=C(N)N.
What is the InChIKey of (2R,3R,4R)-2-[(1R,2R)-1-[2-[9-[[2-[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]acetyl]amino]nonylamino]-2-oxoethoxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid?
The InChIKey is OCHRNZJXKWYGSQ-LPIRXWJRSA-N. The full InChI is InChI=1S/C36H61N9O15/c1-18-20(44-35(37)38)12-24(33(53)54)59-29(18)30(22(49)14-46)57-16-26(51)41-10-8-6-4-3-5-7-9-11-42-27(52)17-58-31(23(50)15-47)32-28(43-19(2)48)21(45-36(39)40)13-25(60-32)34(55)56/h12-13,18,20-23,28-32,46-47,49-50H,3-11,14-17H2,1-2H3,(H,41,51)(H,42,52)(H,43,48)(H,53,54)(H,55,56)(H4,37,38,44)(H4,39,40,45)/t18-,20+,21+,22-,23-,28-,29-,30-,31-,32-/m1/s1.
What are the key properties of (2R,3R,4R)-2-[(1R,2R)-1-[2-[9-[[2-[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]acetyl]amino]nonylamino]-2-oxoethoxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid?
(2R,3R,4R)-2-[(1R,2R)-1-[2-[9-[[2-[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]acetyl]amino]nonylamino]-2-oxoethoxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 859.93 g/mol, XLogP of -4.41, 27 rotatable bonds, 13 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R)-2-[(1R,2R)-1-[2-[9-[[2-[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]acetyl]amino]nonylamino]-2-oxoethoxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 159952662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).