2-[3,9-bis(carboxymethyl)-4-[[4-(propan-2-ylamino)phenyl]methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]acetic acid

C27H37N5O6 — CID 176637978

IUPAC2-[3,9-bis(carboxymethyl)-4-[[4-(propan-2-ylamino)phenyl]methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]acetic acid
SMILESCC(C)Nc1ccc(CC2CN(CC(=O)O)CCN(CC(=O)O)Cc3cccc(n3)CN2CC(=O)O)cc1
InChIInChI=1S/C27H37N5O6/c1-19(2)28-21-8-6-20(7-9-21)12-24-15-31(17-26(35)36)11-10-30(16-25(33)34)13-22-4-3-5-23(29-22)14-32(24)18-27(37)38/h3-9,19,24,28H,10-18H2,1-2H3,(H,33,34)(H,35,36)(H,37,38)
InChIKeyIYQDAFKEGVNTIB-UHFFFAOYSA-N
MW527.62 g/mol
LogP1.69
Rot. Bonds10

About 2-[3,9-bis(carboxymethyl)-4-[[4-(propan-2-ylamino)phenyl]methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]acetic acid

2-[3,9-bis(carboxymethyl)-4-[[4-(propan-2-ylamino)phenyl]methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]acetic acid (PubChem CID 176637978) has the molecular formula C27H37N5O6 and a molecular weight of 527.62 g/mol. Its IUPAC name is 2-[3,9-bis(carboxymethyl)-4-[[4-(propan-2-ylamino)phenyl]methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]acetic acid.

Molecular Properties

Compound Name2-[3,9-bis(carboxymethyl)-4-[[4-(propan-2-ylamino)phenyl]methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]acetic acid
PubChem CID176637978
Molecular FormulaC27H37N5O6
Molecular Weight527.62 g/mol
Exact Mass527.27
IUPAC Name2-[3,9-bis(carboxymethyl)-4-[[4-(propan-2-ylamino)phenyl]methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]acetic acid
SMILESCC(C)Nc1ccc(CC2CN(CC(=O)O)CCN(CC(=O)O)Cc3cccc(n3)CN2CC(=O)O)cc1
InChIInChI=1S/C27H37N5O6/c1-19(2)28-21-8-6-20(7-9-21)12-24-15-31(17-26(35)36)11-10-30(16-25(33)34)13-22-4-3-5-23(29-22)14-32(24)18-27(37)38/h3-9,19,24,28H,10-18H2,1-2H3,(H,33,34)(H,35,36)(H,37,38)
InChIKeyIYQDAFKEGVNTIB-UHFFFAOYSA-N
XLogP1.69
TPSA146.54 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.62
LogP ≤ 51.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[3,9-bis(carboxymethyl)-4-[[4-(propan-2-ylamino)phenyl]methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3,9-bis(carboxymethyl)-4-[[4-(propan-2-ylamino)phenyl]methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]acetic acid?
The IUPAC name of 2-[3,9-bis(carboxymethyl)-4-[[4-(propan-2-ylamino)phenyl]methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]acetic acid (CID 176637978) is 2-[3,9-bis(carboxymethyl)-4-[[4-(propan-2-ylamino)phenyl]methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]acetic acid.
What is the SMILES notation for 2-[3,9-bis(carboxymethyl)-4-[[4-(propan-2-ylamino)phenyl]methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]acetic acid?
The canonical SMILES for 2-[3,9-bis(carboxymethyl)-4-[[4-(propan-2-ylamino)phenyl]methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]acetic acid is CC(C)Nc1ccc(CC2CN(CC(=O)O)CCN(CC(=O)O)Cc3cccc(n3)CN2CC(=O)O)cc1.
What is the InChIKey of 2-[3,9-bis(carboxymethyl)-4-[[4-(propan-2-ylamino)phenyl]methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]acetic acid?
The InChIKey is IYQDAFKEGVNTIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N5O6/c1-19(2)28-21-8-6-20(7-9-21)12-24-15-31(17-26(35)36)11-10-30(16-25(33)34)13-22-4-3-5-23(29-22)14-32(24)18-27(37)38/h3-9,19,24,28H,10-18H2,1-2H3,(H,33,34)(H,35,36)(H,37,38).
What are the key properties of 2-[3,9-bis(carboxymethyl)-4-[[4-(propan-2-ylamino)phenyl]methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]acetic acid?
2-[3,9-bis(carboxymethyl)-4-[[4-(propan-2-ylamino)phenyl]methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]acetic acid has a molecular weight of 527.62 g/mol, XLogP of 1.69, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,9-bis(carboxymethyl)-4-[[4-(propan-2-ylamino)phenyl]methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]acetic acid is sourced from PubChem (CID 176637978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).