2-[[2-(carboxymethoxy)-4-[5-[[2-[(1R)-1-[formyl-(4-methoxy-2-methylbenzoyl)oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid

C39H46N4O15 — CID 137361232

IUPAC2-[[2-(carboxymethoxy)-4-[5-[[2-[(1R)-1-[formyl-(4-methoxy-2-methylbenzoyl)oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid
SMILESCCCCCC(C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)NC(CC(=O)O)C(=O)O)c(OCC(=O)O)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccc(OC)cc1C
InChIInChI=1S/C39H46N4O15/c1-5-7-8-9-26(29(6-2)43(21-44)58-39(54)25-13-11-24(55-4)16-22(25)3)35(49)40-20-41-37(51)31-15-14-30(57-31)23-10-12-27(32(17-23)56-19-34(47)48)36(50)42-28(38(52)53)18-33(45)46/h10-17,21,26,28-29H,5-9,18-20H2,1-4H3,(H,40,49)(H,41,51)(H,42,50)(H,45,46)(H,47,48)(H,52,53)/t26?,28?,29-/m1/s1
InChIKeyJFYVPWYHPZUILE-UYTNTSMZSA-N
MW810.81 g/mol
LogP3.39
Rot. Bonds24

About 2-[[2-(carboxymethoxy)-4-[5-[[2-[(1R)-1-[formyl-(4-methoxy-2-methylbenzoyl)oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid

2-[[2-(carboxymethoxy)-4-[5-[[2-[(1R)-1-[formyl-(4-methoxy-2-methylbenzoyl)oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid (PubChem CID 137361232) has the molecular formula C39H46N4O15 and a molecular weight of 810.81 g/mol. Its IUPAC name is 2-[[2-(carboxymethoxy)-4-[5-[[2-[(1R)-1-[formyl-(4-methoxy-2-methylbenzoyl)oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[2-(carboxymethoxy)-4-[5-[[2-[(1R)-1-[formyl-(4-methoxy-2-methylbenzoyl)oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid
PubChem CID137361232
Molecular FormulaC39H46N4O15
Molecular Weight810.81 g/mol
Exact Mass810.30
IUPAC Name2-[[2-(carboxymethoxy)-4-[5-[[2-[(1R)-1-[formyl-(4-methoxy-2-methylbenzoyl)oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid
SMILESCCCCCC(C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)NC(CC(=O)O)C(=O)O)c(OCC(=O)O)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccc(OC)cc1C
InChIInChI=1S/C39H46N4O15/c1-5-7-8-9-26(29(6-2)43(21-44)58-39(54)25-13-11-24(55-4)16-22(25)3)35(49)40-20-41-37(51)31-15-14-30(57-31)23-10-12-27(32(17-23)56-19-34(47)48)36(50)42-28(38(52)53)18-33(45)46/h10-17,21,26,28-29H,5-9,18-20H2,1-4H3,(H,40,49)(H,41,51)(H,42,50)(H,45,46)(H,47,48)(H,52,53)/t26?,28?,29-/m1/s1
InChIKeyJFYVPWYHPZUILE-UYTNTSMZSA-N
XLogP3.39
TPSA277.41 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500810.81
LogP ≤ 53.39
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(carboxymethoxy)-4-[5-[[2-[(1R)-1-[formyl-(4-methoxy-2-methylbenzoyl)oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid?
The IUPAC name of 2-[[2-(carboxymethoxy)-4-[5-[[2-[(1R)-1-[formyl-(4-methoxy-2-methylbenzoyl)oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid (CID 137361232) is 2-[[2-(carboxymethoxy)-4-[5-[[2-[(1R)-1-[formyl-(4-methoxy-2-methylbenzoyl)oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid.
What is the SMILES notation for 2-[[2-(carboxymethoxy)-4-[5-[[2-[(1R)-1-[formyl-(4-methoxy-2-methylbenzoyl)oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid?
The canonical SMILES for 2-[[2-(carboxymethoxy)-4-[5-[[2-[(1R)-1-[formyl-(4-methoxy-2-methylbenzoyl)oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid is CCCCCC(C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)NC(CC(=O)O)C(=O)O)c(OCC(=O)O)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccc(OC)cc1C.
What is the InChIKey of 2-[[2-(carboxymethoxy)-4-[5-[[2-[(1R)-1-[formyl-(4-methoxy-2-methylbenzoyl)oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid?
The InChIKey is JFYVPWYHPZUILE-UYTNTSMZSA-N. The full InChI is InChI=1S/C39H46N4O15/c1-5-7-8-9-26(29(6-2)43(21-44)58-39(54)25-13-11-24(55-4)16-22(25)3)35(49)40-20-41-37(51)31-15-14-30(57-31)23-10-12-27(32(17-23)56-19-34(47)48)36(50)42-28(38(52)53)18-33(45)46/h10-17,21,26,28-29H,5-9,18-20H2,1-4H3,(H,40,49)(H,41,51)(H,42,50)(H,45,46)(H,47,48)(H,52,53)/t26?,28?,29-/m1/s1.
What are the key properties of 2-[[2-(carboxymethoxy)-4-[5-[[2-[(1R)-1-[formyl-(4-methoxy-2-methylbenzoyl)oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid?
2-[[2-(carboxymethoxy)-4-[5-[[2-[(1R)-1-[formyl-(4-methoxy-2-methylbenzoyl)oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid has a molecular weight of 810.81 g/mol, XLogP of 3.39, 24 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(carboxymethoxy)-4-[5-[[2-[(1R)-1-[formyl-(4-methoxy-2-methylbenzoyl)oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid is sourced from PubChem (CID 137361232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).