4-[[4-tert-butyl-4-[3-[[4-(2-carboxyethyl)-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-7-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-7-oxoheptanoyl]amino]-4-(2-carboxyethyl)heptanedioic acid

C44H69N3O19 — CID 147275009

IUPAC4-[[4-tert-butyl-4-[3-[[4-(2-carboxyethyl)-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-7-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-7-oxoheptanoyl]amino]-4-(2-carboxyethyl)heptanedioic acid
SMILESCC(C)(C)C(CCC(=O)NC(CCC=O)(CCC=O)CCC(=O)O)(CCC(=O)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O)CCC(=O)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O
InChIInChI=1S/C44H69N3O19/c1-40(2,3)41(18-6-30(50)45-42(16-4-28-48,17-5-29-49)21-9-33(53)54,19-7-31(51)46-43(22-10-34(55)56,23-11-35(57)58)24-12-36(59)60)20-8-32(52)47-44(25-13-37(61)62,26-14-38(63)64)27-15-39(65)66/h28-29H,4-27H2,1-3H3,(H,45,50)(H,46,51)(H,47,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,65,66)
InChIKeyHXUORDBKTHNHCY-UHFFFAOYSA-N
MW944.04 g/mol
LogP3.94
Rot. Bonds39

About 4-[[4-tert-butyl-4-[3-[[4-(2-carboxyethyl)-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-7-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-7-oxoheptanoyl]amino]-4-(2-carboxyethyl)heptanedioic acid

4-[[4-tert-butyl-4-[3-[[4-(2-carboxyethyl)-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-7-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-7-oxoheptanoyl]amino]-4-(2-carboxyethyl)heptanedioic acid (PubChem CID 147275009) has the molecular formula C44H69N3O19 and a molecular weight of 944.04 g/mol. Its IUPAC name is 4-[[4-tert-butyl-4-[3-[[4-(2-carboxyethyl)-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-7-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-7-oxoheptanoyl]amino]-4-(2-carboxyethyl)heptanedioic acid.

Molecular Properties

Compound Name4-[[4-tert-butyl-4-[3-[[4-(2-carboxyethyl)-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-7-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-7-oxoheptanoyl]amino]-4-(2-carboxyethyl)heptanedioic acid
PubChem CID147275009
Molecular FormulaC44H69N3O19
Molecular Weight944.04 g/mol
Exact Mass943.45
IUPAC Name4-[[4-tert-butyl-4-[3-[[4-(2-carboxyethyl)-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-7-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-7-oxoheptanoyl]amino]-4-(2-carboxyethyl)heptanedioic acid
SMILESCC(C)(C)C(CCC(=O)NC(CCC=O)(CCC=O)CCC(=O)O)(CCC(=O)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O)CCC(=O)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O
InChIInChI=1S/C44H69N3O19/c1-40(2,3)41(18-6-30(50)45-42(16-4-28-48,17-5-29-49)21-9-33(53)54,19-7-31(51)46-43(22-10-34(55)56,23-11-35(57)58)24-12-36(59)60)20-8-32(52)47-44(25-13-37(61)62,26-14-38(63)64)27-15-39(65)66/h28-29H,4-27H2,1-3H3,(H,45,50)(H,46,51)(H,47,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,65,66)
InChIKeyHXUORDBKTHNHCY-UHFFFAOYSA-N
XLogP3.94
TPSA382.54 Ų
H-Bond Donors10
H-Bond Acceptors12
Rotatable Bonds39
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500944.04
LogP ≤ 53.94
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 4-[[4-tert-butyl-4-[3-[[4-(2-carboxyethyl)-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-7-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-7-oxoheptanoyl]amino]-4-(2-carboxyethyl)heptanedioic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-tert-butyl-4-[3-[[4-(2-carboxyethyl)-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-7-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-7-oxoheptanoyl]amino]-4-(2-carboxyethyl)heptanedioic acid?
The IUPAC name of 4-[[4-tert-butyl-4-[3-[[4-(2-carboxyethyl)-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-7-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-7-oxoheptanoyl]amino]-4-(2-carboxyethyl)heptanedioic acid (CID 147275009) is 4-[[4-tert-butyl-4-[3-[[4-(2-carboxyethyl)-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-7-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-7-oxoheptanoyl]amino]-4-(2-carboxyethyl)heptanedioic acid.
What is the SMILES notation for 4-[[4-tert-butyl-4-[3-[[4-(2-carboxyethyl)-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-7-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-7-oxoheptanoyl]amino]-4-(2-carboxyethyl)heptanedioic acid?
The canonical SMILES for 4-[[4-tert-butyl-4-[3-[[4-(2-carboxyethyl)-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-7-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-7-oxoheptanoyl]amino]-4-(2-carboxyethyl)heptanedioic acid is CC(C)(C)C(CCC(=O)NC(CCC=O)(CCC=O)CCC(=O)O)(CCC(=O)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O)CCC(=O)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O.
What is the InChIKey of 4-[[4-tert-butyl-4-[3-[[4-(2-carboxyethyl)-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-7-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-7-oxoheptanoyl]amino]-4-(2-carboxyethyl)heptanedioic acid?
The InChIKey is HXUORDBKTHNHCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H69N3O19/c1-40(2,3)41(18-6-30(50)45-42(16-4-28-48,17-5-29-49)21-9-33(53)54,19-7-31(51)46-43(22-10-34(55)56,23-11-35(57)58)24-12-36(59)60)20-8-32(52)47-44(25-13-37(61)62,26-14-38(63)64)27-15-39(65)66/h28-29H,4-27H2,1-3H3,(H,45,50)(H,46,51)(H,47,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,65,66).
What are the key properties of 4-[[4-tert-butyl-4-[3-[[4-(2-carboxyethyl)-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-7-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-7-oxoheptanoyl]amino]-4-(2-carboxyethyl)heptanedioic acid?
4-[[4-tert-butyl-4-[3-[[4-(2-carboxyethyl)-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-7-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-7-oxoheptanoyl]amino]-4-(2-carboxyethyl)heptanedioic acid has a molecular weight of 944.04 g/mol, XLogP of 3.94, 39 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-tert-butyl-4-[3-[[4-(2-carboxyethyl)-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-7-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-7-oxoheptanoyl]amino]-4-(2-carboxyethyl)heptanedioic acid is sourced from PubChem (CID 147275009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).