Dalbavancin

C₈₈H₁₀₀Cl₂N₁₀O₂₈ — CID 175647768

About Dalbavancin

Dalbavancin (PubChem CID 175647768) has the molecular formula C₈₈H₁₀₀Cl₂N₁₀O₂₈ and a molecular weight of 1816.72 g/mol. Its IUPAC name is (2S,3S,4R,5R,6S)-6-[[(1S,2R,19R,22R,34S,37R,40R,52S)-5,32-dichloro-52-[N-[3-(dimethylamino)propyl]-C-hydroxycarbonimidoyl]-2,21,26,31,35,38,44,49,54,56,59-undecahydroxy-22-(methylamino)-47-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14(63),15,17(62),20,23(61),24,26,29(60),30,32,35,38,41(57),42,44,46(51),47,49,53,55,58,65-heptacosaen-64-yl]oxy]-3,4-dihydroxy-5-[(1-hydroxy-10-methylundecylidene)amino]oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: Dalbavancin
• PubChem CID: 175647768
• Molecular Formula: C₈₈H₁₀₀Cl₂N₁₀O₂₈
• Molecular Weight: 1816.72 g/mol
• Exact Mass: 1814.61
• IUPAC Name: (2S,3S,4R,5R,6S)-6-[[(1S,2R,19R,22R,34S,37R,40R,52S)-5,32-dichloro-52-[N-[3-(dimethylamino)propyl]-C-hydroxycarbonimidoyl]-2,21,26,31,35,38,44,49,54,56,59-undecahydroxy-22-(methylamino)-47-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14(63),15,17(62),20,23(61),24,26,29(60),30,32,35,38,41(57),42,44,46(51),47,49,53,55,58,65-heptacosaen-64-yl]oxy]-3,4-dihydroxy-5-[(1-hydroxy-10-methylundecylidene)amino]oxane-2-carboxylic acid
• SMILES: CN[C@H]1/C(O)=N\[C@@H]2Cc3ccc(cc3)Oc3cc4cc(c3O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3/N=C(/O)CCCCCCCCC(C)C)Oc3ccc(cc3Cl)[C@@H](O)[C@@H]3/N=C(\O)[C@H](/N=C(\O)[C@@H]4/N=C(\O)[C@@H](/N=C/2O)c2cc(cc(O)c2Cl)Oc2cc1ccc2O)c1ccc(O)c(c1)-c1c(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc(O)cc1[C@@H](/C(O)=N\CCCN(C)C)/N=C\3O
• InChI: InChI=1S/C88H100Cl2N10O28/c1-38(2)13-10-8-6-7-9-11-14-61(106)94-70-73(109)75(111)78(86(120)121)128-87(70)127-77-58-31-43-32-59(77)124-55-24-19-42(29-50(55)89)71(107)69-85(119)98-67(80(114)92-25-12-26-100(4)5)48-33-44(102)34-57(125-88-76(112)74(110)72(108)60(37-101)126-88)62(48)47-28-40(17-22-52(47)103)65(82(116)99-69)95-83(117)66(43)96-84(118)68-49-35-46(36-54(105)63(49)90)123-56-30-41(18-23-53(56)104)64(91-3)81(115)93-51(79(113)97-68)27-39-15-20-45(122-58)21-16-39/h15-24,28-36,38,51,60,64-76,78,87-88,91,101-105,107-112H,6-14,25-27,37H2,1-5H3,(H,92,114)(H,93,115)(H,94,106)(H,95,117)(H,96,118)(H,97,113)(H,98,119)(H,99,116)(H,120,121)/t51-,60-,64-,65-,66-,67+,68+,69+,70-,71-,72-,73-,74+,75+,76+,78+,87-,88+/m1/s1
• InChIKey: KGPGQDLTDHGEGT-SZUNQUCBSA-N
• XLogP: 10.89
• TPSA: 600.43 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 29
• Rotatable Bonds: 22
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1816.72
LogP ≤ 5	10.89
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	29

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'}

Frequently Asked Questions

What is the IUPAC name of Dalbavancin?

The IUPAC name of Dalbavancin (CID 175647768) is (2S,3S,4R,5R,6S)-6-[[(1S,2R,19R,22R,34S,37R,40R,52S)-5,32-dichloro-52-[N-[3-(dimethylamino)propyl]-C-hydroxycarbonimidoyl]-2,21,26,31,35,38,44,49,54,56,59-undecahydroxy-22-(methylamino)-47-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14(63),15,17(62),20,23(61),24,26,29(60),30,32,35,38,41(57),42,44,46(51),47,49,53,55,58,65-heptacosaen-64-yl]oxy]-3,4-dihydroxy-5-[(1-hydroxy-10-methylundecylidene)amino]oxane-2-carboxylic acid.

What is the SMILES notation for Dalbavancin?

The canonical SMILES for Dalbavancin is CN[C@H]1/C(O)=N\[C@@H]2Cc3ccc(cc3)Oc3cc4cc(c3O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3/N=C(/O)CCCCCCCCC(C)C)Oc3ccc(cc3Cl)[C@@H](O)[C@@H]3/N=C(\O)[C@H](/N=C(\O)[C@@H]4/N=C(\O)[C@@H](/N=C/2O)c2cc(cc(O)c2Cl)Oc2cc1ccc2O)c1ccc(O)c(c1)-c1c(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc(O)cc1[C@@H](/C(O)=N\CCCN(C)C)/N=C\3O.

What is the InChIKey of Dalbavancin?

The InChIKey is KGPGQDLTDHGEGT-SZUNQUCBSA-N. The full InChI is InChI=1S/C88H100Cl2N10O28/c1-38(2)13-10-8-6-7-9-11-14-61(106)94-70-73(109)75(111)78(86(120)121)128-87(70)127-77-58-31-43-32-59(77)124-55-24-19-42(29-50(55)89)71(107)69-85(119)98-67(80(114)92-25-12-26-100(4)5)48-33-44(102)34-57(125-88-76(112)74(110)72(108)60(37-101)126-88)62(48)47-28-40(17-22-52(47)103)65(82(116)99-69)95-83(117)66(43)96-84(118)68-49-35-46(36-54(105)63(49)90)123-56-30-41(18-23-53(56)104)64(91-3)81(115)93-51(79(113)97-68)27-39-15-20-45(122-58)21-16-39/h15-24,28-36,38,51,60,64-76,78,87-88,91,101-105,107-112H,6-14,25-27,37H2,1-5H3,(H,92,114)(H,93,115)(H,94,106)(H,95,117)(H,96,118)(H,97,113)(H,98,119)(H,99,116)(H,120,121)/t51-,60-,64-,65-,66-,67+,68+,69+,70-,71-,72-,73-,74+,75+,76+,78+,87-,88+/m1/s1.

What are the key properties of Dalbavancin?

Dalbavancin has a molecular weight of 1816.72 g/mol, XLogP of 10.89, 22 rotatable bonds, 21 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for Dalbavancin is sourced from PubChem (CID 175647768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 175647768 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 777 — approved-drug record (CC BY-SA 4.0)

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