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

C28H38N4O6 — CID 131965878

IUPAC2-[(4S)-4-[(4-tert-butylphenyl)methyl]-3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]acetic acid
SMILESCC(C)(C)c1ccc(C[C@H]2CN(CC(=O)O)CCN(CC(=O)O)Cc3cccc(n3)CN2CC(=O)O)cc1
InChIInChI=1S/C28H38N4O6/c1-28(2,3)21-9-7-20(8-10-21)13-24-16-31(18-26(35)36)12-11-30(17-25(33)34)14-22-5-4-6-23(29-22)15-32(24)19-27(37)38/h4-10,24H,11-19H2,1-3H3,(H,33,34)(H,35,36)(H,37,38)/t24-/m0/s1
InChIKeyBEBMBSMIVVIZBW-DEOSSOPVSA-N
MW526.63 g/mol
LogP2.16
Rot. Bonds8

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

2-[(4S)-4-[(4-tert-butylphenyl)methyl]-3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]acetic acid (PubChem CID 131965878) has the molecular formula C28H38N4O6 and a molecular weight of 526.63 g/mol. Its IUPAC name is 2-[(4S)-4-[(4-tert-butylphenyl)methyl]-3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]acetic acid.

Molecular Properties

Compound Name2-[(4S)-4-[(4-tert-butylphenyl)methyl]-3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]acetic acid
PubChem CID131965878
Molecular FormulaC28H38N4O6
Molecular Weight526.63 g/mol
Exact Mass526.28
IUPAC Name2-[(4S)-4-[(4-tert-butylphenyl)methyl]-3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]acetic acid
SMILESCC(C)(C)c1ccc(C[C@H]2CN(CC(=O)O)CCN(CC(=O)O)Cc3cccc(n3)CN2CC(=O)O)cc1
InChIInChI=1S/C28H38N4O6/c1-28(2,3)21-9-7-20(8-10-21)13-24-16-31(18-26(35)36)12-11-30(17-25(33)34)14-22-5-4-6-23(29-22)15-32(24)19-27(37)38/h4-10,24H,11-19H2,1-3H3,(H,33,34)(H,35,36)(H,37,38)/t24-/m0/s1
InChIKeyBEBMBSMIVVIZBW-DEOSSOPVSA-N
XLogP2.16
TPSA134.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.63
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Related Compounds

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
2-[3,9-bis(carboxymethyl)-4-[[4-(ethanethioylamino)phenyl]methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]acetic acid
CID 123707308
2-[6,9-bis(carboxymethyl)-7-[(4-nitrosophenyl)methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]acetic acid
CID 130254793
2-[4,7-bis(carboxymethyl)-5-[[4-(2-methylbutan-2-yl)phenyl]methyl]-1,4,7-triazonan-1-yl]acetic acid
CID 155220796
2-[6,9-bis(formyloxymethyl)-4-[(4-isothiocyanatophenyl)methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl]acetic acid
CID 89115611
2-[(4S)-4-[(4-isothiocyanatophenyl)methyl]-6,9-dimethyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl]acetic acid
CID 89115642
2-[9-(carboxymethyl)-6-propan-2-yl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]acetic acid
CID 177080556
2-[9-(carboxymethyl)-6-(2-oxoethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]acetic acid;ethane
CID 166074887
2-[4,10-bis(carboxymethyl)-7-(2,2-dimethylpropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[7-[[(4-tert-butylphenyl)methyl-hydroxyphosphoryl]methyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[6-[(4-tert-butylphenyl)methyl]-4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4,7,10-tris(carboxymethyl)-6-[[4-(propan-2-ylcarbamoyl)phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 167702474
2-[6-[(4-aminophenyl)methyl]-4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 59079179
2-[9-(carboxymethyl)-6-(2-oxoethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]acetic acid;methanamine
CID 177035894
2-[3-(carboxymethyl)-9-methyl-4-[[4-[2-[2-(4-methylphenoxy)carbonyloxyethoxy]ethylcarbamothioylamino]phenyl]methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]acetic acid
CID 167353208

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-4-[(4-tert-butylphenyl)methyl]-3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]acetic acid?
The IUPAC name of 2-[(4S)-4-[(4-tert-butylphenyl)methyl]-3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]acetic acid (CID 131965878) is 2-[(4S)-4-[(4-tert-butylphenyl)methyl]-3,9-bis(carboxymethyl)-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-[(4S)-4-[(4-tert-butylphenyl)methyl]-3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]acetic acid?
The canonical SMILES for 2-[(4S)-4-[(4-tert-butylphenyl)methyl]-3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]acetic acid is CC(C)(C)c1ccc(C[C@H]2CN(CC(=O)O)CCN(CC(=O)O)Cc3cccc(n3)CN2CC(=O)O)cc1.
What is the InChIKey of 2-[(4S)-4-[(4-tert-butylphenyl)methyl]-3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]acetic acid?
The InChIKey is BEBMBSMIVVIZBW-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H38N4O6/c1-28(2,3)21-9-7-20(8-10-21)13-24-16-31(18-26(35)36)12-11-30(17-25(33)34)14-22-5-4-6-23(29-22)15-32(24)19-27(37)38/h4-10,24H,11-19H2,1-3H3,(H,33,34)(H,35,36)(H,37,38)/t24-/m0/s1.
What are the key properties of 2-[(4S)-4-[(4-tert-butylphenyl)methyl]-3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]acetic acid?
2-[(4S)-4-[(4-tert-butylphenyl)methyl]-3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]acetic acid has a molecular weight of 526.63 g/mol, XLogP of 2.16, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-4-[(4-tert-butylphenyl)methyl]-3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]acetic acid is sourced from PubChem (CID 131965878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).