3-[3-(diaminomethylideneamino)propyl]-5-[[(N'-methylcarbamimidoyl)amino]methoxy]-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-hydroxy-3,5-dimethoxybenzoyl)oxymethyl]oxan-2-yl]oxybenzoic acid

C29H40N6O13 — CID 162831732

IUPAC3-[3-(diaminomethylideneamino)propyl]-5-[[(N'-methylcarbamimidoyl)amino]methoxy]-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-hydroxy-3,5-dimethoxybenzoyl)oxymethyl]oxan-2-yl]oxybenzoic acid
SMILESC/N=C(\N)NCOc1cc(C(=O)O)cc(CCCN=C(N)N)c1O[C@H]1O[C@H](COC(=O)c2cc(OC)c(O)c(OC)c2)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C29H40N6O13/c1-33-29(32)35-12-46-18-8-14(25(40)41)7-13(5-4-6-34-28(30)31)24(18)48-27-23(39)22(38)21(37)19(47-27)11-45-26(42)15-9-16(43-2)20(36)17(10-15)44-3/h7-10,19,21-23,27,36-39H,4-6,11-12H2,1-3H3,(H,40,41)(H4,30,31,34)(H3,32,33,35)/t19-,21-,22+,23-,27-/m1/s1
InChIKeyYSHMPOCFVCKHMS-DPPZXVMFSA-N
MW680.67 g/mol
LogP-1.77
Rot. Bonds15

About 3-[3-(diaminomethylideneamino)propyl]-5-[[(N'-methylcarbamimidoyl)amino]methoxy]-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-hydroxy-3,5-dimethoxybenzoyl)oxymethyl]oxan-2-yl]oxybenzoic acid

3-[3-(diaminomethylideneamino)propyl]-5-[[(N'-methylcarbamimidoyl)amino]methoxy]-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-hydroxy-3,5-dimethoxybenzoyl)oxymethyl]oxan-2-yl]oxybenzoic acid (PubChem CID 162831732) has the molecular formula C29H40N6O13 and a molecular weight of 680.67 g/mol. Its IUPAC name is 3-[3-(diaminomethylideneamino)propyl]-5-[[(N'-methylcarbamimidoyl)amino]methoxy]-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-hydroxy-3,5-dimethoxybenzoyl)oxymethyl]oxan-2-yl]oxybenzoic acid.

Molecular Properties

Compound Name3-[3-(diaminomethylideneamino)propyl]-5-[[(N'-methylcarbamimidoyl)amino]methoxy]-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-hydroxy-3,5-dimethoxybenzoyl)oxymethyl]oxan-2-yl]oxybenzoic acid
PubChem CID162831732
Molecular FormulaC29H40N6O13
Molecular Weight680.67 g/mol
Exact Mass680.27
IUPAC Name3-[3-(diaminomethylideneamino)propyl]-5-[[(N'-methylcarbamimidoyl)amino]methoxy]-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-hydroxy-3,5-dimethoxybenzoyl)oxymethyl]oxan-2-yl]oxybenzoic acid
SMILESC/N=C(\N)NCOc1cc(C(=O)O)cc(CCCN=C(N)N)c1O[C@H]1O[C@H](COC(=O)c2cc(OC)c(O)c(OC)c2)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C29H40N6O13/c1-33-29(32)35-12-46-18-8-14(25(40)41)7-13(5-4-6-34-28(30)31)24(18)48-27-23(39)22(38)21(37)19(47-27)11-45-26(42)15-9-16(43-2)20(36)17(10-15)44-3/h7-10,19,21-23,27,36-39H,4-6,11-12H2,1-3H3,(H,40,41)(H4,30,31,34)(H3,32,33,35)/t19-,21-,22+,23-,27-/m1/s1
InChIKeyYSHMPOCFVCKHMS-DPPZXVMFSA-N
XLogP-1.77
TPSA305.48 Ų
H-Bond Donors9
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500680.67
LogP ≤ 5-1.77
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(diaminomethylideneamino)propyl]-5-[[(N'-methylcarbamimidoyl)amino]methoxy]-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-hydroxy-3,5-dimethoxybenzoyl)oxymethyl]oxan-2-yl]oxybenzoic acid?
The IUPAC name of 3-[3-(diaminomethylideneamino)propyl]-5-[[(N'-methylcarbamimidoyl)amino]methoxy]-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-hydroxy-3,5-dimethoxybenzoyl)oxymethyl]oxan-2-yl]oxybenzoic acid (CID 162831732) is 3-[3-(diaminomethylideneamino)propyl]-5-[[(N'-methylcarbamimidoyl)amino]methoxy]-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-hydroxy-3,5-dimethoxybenzoyl)oxymethyl]oxan-2-yl]oxybenzoic acid.
What is the SMILES notation for 3-[3-(diaminomethylideneamino)propyl]-5-[[(N'-methylcarbamimidoyl)amino]methoxy]-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-hydroxy-3,5-dimethoxybenzoyl)oxymethyl]oxan-2-yl]oxybenzoic acid?
The canonical SMILES for 3-[3-(diaminomethylideneamino)propyl]-5-[[(N'-methylcarbamimidoyl)amino]methoxy]-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-hydroxy-3,5-dimethoxybenzoyl)oxymethyl]oxan-2-yl]oxybenzoic acid is C/N=C(\N)NCOc1cc(C(=O)O)cc(CCCN=C(N)N)c1O[C@H]1O[C@H](COC(=O)c2cc(OC)c(O)c(OC)c2)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of 3-[3-(diaminomethylideneamino)propyl]-5-[[(N'-methylcarbamimidoyl)amino]methoxy]-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-hydroxy-3,5-dimethoxybenzoyl)oxymethyl]oxan-2-yl]oxybenzoic acid?
The InChIKey is YSHMPOCFVCKHMS-DPPZXVMFSA-N. The full InChI is InChI=1S/C29H40N6O13/c1-33-29(32)35-12-46-18-8-14(25(40)41)7-13(5-4-6-34-28(30)31)24(18)48-27-23(39)22(38)21(37)19(47-27)11-45-26(42)15-9-16(43-2)20(36)17(10-15)44-3/h7-10,19,21-23,27,36-39H,4-6,11-12H2,1-3H3,(H,40,41)(H4,30,31,34)(H3,32,33,35)/t19-,21-,22+,23-,27-/m1/s1.
What are the key properties of 3-[3-(diaminomethylideneamino)propyl]-5-[[(N'-methylcarbamimidoyl)amino]methoxy]-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-hydroxy-3,5-dimethoxybenzoyl)oxymethyl]oxan-2-yl]oxybenzoic acid?
3-[3-(diaminomethylideneamino)propyl]-5-[[(N'-methylcarbamimidoyl)amino]methoxy]-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-hydroxy-3,5-dimethoxybenzoyl)oxymethyl]oxan-2-yl]oxybenzoic acid has a molecular weight of 680.67 g/mol, XLogP of -1.77, 15 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(diaminomethylideneamino)propyl]-5-[[(N'-methylcarbamimidoyl)amino]methoxy]-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-hydroxy-3,5-dimethoxybenzoyl)oxymethyl]oxan-2-yl]oxybenzoic acid is sourced from PubChem (CID 162831732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).