2-[bis(carboxymethyl)amino]-6-[[6-[[5-[bis(carboxymethyl)amino]-5-carboxypentyl]amino]-6-oxohexanoyl]amino]hexanoic acid

C26H42N4O14 — CID 102163683

IUPAC2-[bis(carboxymethyl)amino]-6-[[6-[[5-[bis(carboxymethyl)amino]-5-carboxypentyl]amino]-6-oxohexanoyl]amino]hexanoic acid
SMILESO=C(O)CN(CC(=O)O)C(CCCCNC(=O)CCCCC(=O)NCCCCC(C(=O)O)N(CC(=O)O)CC(=O)O)C(=O)O
InChIInChI=1S/C26H42N4O14/c31-19(27-11-5-3-7-17(25(41)42)29(13-21(33)34)14-22(35)36)9-1-2-10-20(32)28-12-6-4-8-18(26(43)44)30(15-23(37)38)16-24(39)40/h17-18H,1-16H2,(H,27,31)(H,28,32)(H,33,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)
InChIKeySOOLKNQSQGUUDW-UHFFFAOYSA-N
MW634.64 g/mol
LogP-1.03
Rot. Bonds27

About 2-[bis(carboxymethyl)amino]-6-[[6-[[5-[bis(carboxymethyl)amino]-5-carboxypentyl]amino]-6-oxohexanoyl]amino]hexanoic acid

2-[bis(carboxymethyl)amino]-6-[[6-[[5-[bis(carboxymethyl)amino]-5-carboxypentyl]amino]-6-oxohexanoyl]amino]hexanoic acid (PubChem CID 102163683) has the molecular formula C26H42N4O14 and a molecular weight of 634.64 g/mol. Its IUPAC name is 2-[bis(carboxymethyl)amino]-6-[[6-[[5-[bis(carboxymethyl)amino]-5-carboxypentyl]amino]-6-oxohexanoyl]amino]hexanoic acid.

Molecular Properties

Compound Name2-[bis(carboxymethyl)amino]-6-[[6-[[5-[bis(carboxymethyl)amino]-5-carboxypentyl]amino]-6-oxohexanoyl]amino]hexanoic acid
PubChem CID102163683
Molecular FormulaC26H42N4O14
Molecular Weight634.64 g/mol
Exact Mass634.27
IUPAC Name2-[bis(carboxymethyl)amino]-6-[[6-[[5-[bis(carboxymethyl)amino]-5-carboxypentyl]amino]-6-oxohexanoyl]amino]hexanoic acid
SMILESO=C(O)CN(CC(=O)O)C(CCCCNC(=O)CCCCC(=O)NCCCCC(C(=O)O)N(CC(=O)O)CC(=O)O)C(=O)O
InChIInChI=1S/C26H42N4O14/c31-19(27-11-5-3-7-17(25(41)42)29(13-21(33)34)14-22(35)36)9-1-2-10-20(32)28-12-6-4-8-18(26(43)44)30(15-23(37)38)16-24(39)40/h17-18H,1-16H2,(H,27,31)(H,28,32)(H,33,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)
InChIKeySOOLKNQSQGUUDW-UHFFFAOYSA-N
XLogP-1.03
TPSA288.48 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds27
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.64
LogP ≤ 5-1.03
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[bis(carboxymethyl)amino]-6-[[6-[[5-[bis(carboxymethyl)amino]-5-carboxypentyl]amino]-6-oxohexanoyl]amino]hexanoic acid?
The IUPAC name of 2-[bis(carboxymethyl)amino]-6-[[6-[[5-[bis(carboxymethyl)amino]-5-carboxypentyl]amino]-6-oxohexanoyl]amino]hexanoic acid (CID 102163683) is 2-[bis(carboxymethyl)amino]-6-[[6-[[5-[bis(carboxymethyl)amino]-5-carboxypentyl]amino]-6-oxohexanoyl]amino]hexanoic acid.
What is the SMILES notation for 2-[bis(carboxymethyl)amino]-6-[[6-[[5-[bis(carboxymethyl)amino]-5-carboxypentyl]amino]-6-oxohexanoyl]amino]hexanoic acid?
The canonical SMILES for 2-[bis(carboxymethyl)amino]-6-[[6-[[5-[bis(carboxymethyl)amino]-5-carboxypentyl]amino]-6-oxohexanoyl]amino]hexanoic acid is O=C(O)CN(CC(=O)O)C(CCCCNC(=O)CCCCC(=O)NCCCCC(C(=O)O)N(CC(=O)O)CC(=O)O)C(=O)O.
What is the InChIKey of 2-[bis(carboxymethyl)amino]-6-[[6-[[5-[bis(carboxymethyl)amino]-5-carboxypentyl]amino]-6-oxohexanoyl]amino]hexanoic acid?
The InChIKey is SOOLKNQSQGUUDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42N4O14/c31-19(27-11-5-3-7-17(25(41)42)29(13-21(33)34)14-22(35)36)9-1-2-10-20(32)28-12-6-4-8-18(26(43)44)30(15-23(37)38)16-24(39)40/h17-18H,1-16H2,(H,27,31)(H,28,32)(H,33,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44).
What are the key properties of 2-[bis(carboxymethyl)amino]-6-[[6-[[5-[bis(carboxymethyl)amino]-5-carboxypentyl]amino]-6-oxohexanoyl]amino]hexanoic acid?
2-[bis(carboxymethyl)amino]-6-[[6-[[5-[bis(carboxymethyl)amino]-5-carboxypentyl]amino]-6-oxohexanoyl]amino]hexanoic acid has a molecular weight of 634.64 g/mol, XLogP of -1.03, 27 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(carboxymethyl)amino]-6-[[6-[[5-[bis(carboxymethyl)amino]-5-carboxypentyl]amino]-6-oxohexanoyl]amino]hexanoic acid is sourced from PubChem (CID 102163683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).