(2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[14-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]tetradecylcarbamoyloxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid

C40H68N10O16 — CID 5278502

IUPAC(2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[14-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]tetradecylcarbamoyloxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCC(=O)N[C@H]1[C@H]([C@H](OC(=O)NCCCCCCCCCCCCCCNC(=O)O[C@@H]([C@@H]2OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]2NC(C)=O)[C@H](O)CO)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1N=C(N)N
InChIInChI=1S/C40H68N10O16/c1-21(53)47-29-23(49-37(41)42)17-27(35(57)58)63-33(29)31(25(55)19-51)65-39(61)45-15-13-11-9-7-5-3-4-6-8-10-12-14-16-46-40(62)66-32(26(56)20-52)34-30(48-22(2)54)24(50-38(43)44)18-28(64-34)36(59)60/h17-18,23-26,29-34,51-52,55-56H,3-16,19-20H2,1-2H3,(H,45,61)(H,46,62)(H,47,53)(H,48,54)(H,57,58)(H,59,60)(H4,41,42,49)(H4,43,44,50)/t23-,24-,25+,26+,29+,30+,31+,32+,33+,34+/m0/s1
InChIKeyXQQBYSBRHJGMBO-JMMOPUKXSA-N
MW945.04 g/mol
LogP-2.41
Rot. Bonds29

About (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[14-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]tetradecylcarbamoyloxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid

(2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[14-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]tetradecylcarbamoyloxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 5278502) has the molecular formula C40H68N10O16 and a molecular weight of 945.04 g/mol. Its IUPAC name is (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[14-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]tetradecylcarbamoyloxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[14-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]tetradecylcarbamoyloxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid
PubChem CID5278502
Molecular FormulaC40H68N10O16
Molecular Weight945.04 g/mol
Exact Mass944.48
IUPAC Name(2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[14-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]tetradecylcarbamoyloxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCC(=O)N[C@H]1[C@H]([C@H](OC(=O)NCCCCCCCCCCCCCCNC(=O)O[C@@H]([C@@H]2OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]2NC(C)=O)[C@H](O)CO)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1N=C(N)N
InChIInChI=1S/C40H68N10O16/c1-21(53)47-29-23(49-37(41)42)17-27(35(57)58)63-33(29)31(25(55)19-51)65-39(61)45-15-13-11-9-7-5-3-4-6-8-10-12-14-16-46-40(62)66-32(26(56)20-52)34-30(48-22(2)54)24(50-38(43)44)18-28(64-34)36(59)60/h17-18,23-26,29-34,51-52,55-56H,3-16,19-20H2,1-2H3,(H,45,61)(H,46,62)(H,47,53)(H,48,54)(H,57,58)(H,59,60)(H4,41,42,49)(H4,43,44,50)/t23-,24-,25+,26+,29+,30+,31+,32+,33+,34+/m0/s1
InChIKeyXQQBYSBRHJGMBO-JMMOPUKXSA-N
XLogP-2.41
TPSA437.64 Ų
H-Bond Donors14
H-Bond Acceptors16
Rotatable Bonds29
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500945.04
LogP ≤ 5-2.41
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1016

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,4S)-3-acetamido-2-[(1R,2R)-1-[14-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]tetradecylcarbamoyloxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-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,4S)-3-acetamido-2-[(1R,2R)-1-[14-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]tetradecylcarbamoyloxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid?
The IUPAC name of (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[14-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]tetradecylcarbamoyloxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 5278502) is (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[14-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]tetradecylcarbamoyloxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid.
What is the SMILES notation for (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[14-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]tetradecylcarbamoyloxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid?
The canonical SMILES for (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[14-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]tetradecylcarbamoyloxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid is CC(=O)N[C@H]1[C@H]([C@H](OC(=O)NCCCCCCCCCCCCCCNC(=O)O[C@@H]([C@@H]2OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]2NC(C)=O)[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,4S)-3-acetamido-2-[(1R,2R)-1-[14-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]tetradecylcarbamoyloxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid?
The InChIKey is XQQBYSBRHJGMBO-JMMOPUKXSA-N. The full InChI is InChI=1S/C40H68N10O16/c1-21(53)47-29-23(49-37(41)42)17-27(35(57)58)63-33(29)31(25(55)19-51)65-39(61)45-15-13-11-9-7-5-3-4-6-8-10-12-14-16-46-40(62)66-32(26(56)20-52)34-30(48-22(2)54)24(50-38(43)44)18-28(64-34)36(59)60/h17-18,23-26,29-34,51-52,55-56H,3-16,19-20H2,1-2H3,(H,45,61)(H,46,62)(H,47,53)(H,48,54)(H,57,58)(H,59,60)(H4,41,42,49)(H4,43,44,50)/t23-,24-,25+,26+,29+,30+,31+,32+,33+,34+/m0/s1.
What are the key properties of (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[14-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]tetradecylcarbamoyloxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid?
(2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[14-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]tetradecylcarbamoyloxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 945.04 g/mol, XLogP of -2.41, 29 rotatable bonds, 14 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[14-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]tetradecylcarbamoyloxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 5278502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).