2-[(9S)-7,10-bis(carboxymethyl)-9-[[4-(prop-1-en-2-ylamino)phenyl]methyl]-1-oxa-4,7,10-triazacyclododec-4-yl]acetic acid

C24H36N4O7 — CID 126693306

IUPAC2-[(9S)-7,10-bis(carboxymethyl)-9-[[4-(prop-1-en-2-ylamino)phenyl]methyl]-1-oxa-4,7,10-triazacyclododec-4-yl]acetic acid
SMILESC=C(C)Nc1ccc(C[C@H]2CN(CC(=O)O)CCN(CC(=O)O)CCOCCN2CC(=O)O)cc1
InChIInChI=1S/C24H36N4O7/c1-18(2)25-20-5-3-19(4-6-20)13-21-14-27(16-23(31)32)8-7-26(15-22(29)30)9-11-35-12-10-28(21)17-24(33)34/h3-6,21,25H,1,7-17H2,2H3,(H,29,30)(H,31,32)(H,33,34)/t21-/m0/s1
InChIKeyBCGFNGUYGFGXKJ-NRFANRHFSA-N
MW492.57 g/mol
LogP0.73
Rot. Bonds10

About 2-[(9S)-7,10-bis(carboxymethyl)-9-[[4-(prop-1-en-2-ylamino)phenyl]methyl]-1-oxa-4,7,10-triazacyclododec-4-yl]acetic acid

2-[(9S)-7,10-bis(carboxymethyl)-9-[[4-(prop-1-en-2-ylamino)phenyl]methyl]-1-oxa-4,7,10-triazacyclododec-4-yl]acetic acid (PubChem CID 126693306) has the molecular formula C24H36N4O7 and a molecular weight of 492.57 g/mol. Its IUPAC name is 2-[(9S)-7,10-bis(carboxymethyl)-9-[[4-(prop-1-en-2-ylamino)phenyl]methyl]-1-oxa-4,7,10-triazacyclododec-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(9S)-7,10-bis(carboxymethyl)-9-[[4-(prop-1-en-2-ylamino)phenyl]methyl]-1-oxa-4,7,10-triazacyclododec-4-yl]acetic acid
PubChem CID126693306
Molecular FormulaC24H36N4O7
Molecular Weight492.57 g/mol
Exact Mass492.26
IUPAC Name2-[(9S)-7,10-bis(carboxymethyl)-9-[[4-(prop-1-en-2-ylamino)phenyl]methyl]-1-oxa-4,7,10-triazacyclododec-4-yl]acetic acid
SMILESC=C(C)Nc1ccc(C[C@H]2CN(CC(=O)O)CCN(CC(=O)O)CCOCCN2CC(=O)O)cc1
InChIInChI=1S/C24H36N4O7/c1-18(2)25-20-5-3-19(4-6-20)13-21-14-27(16-23(31)32)8-7-26(15-22(29)30)9-11-35-12-10-28(21)17-24(33)34/h3-6,21,25H,1,7-17H2,2H3,(H,29,30)(H,31,32)(H,33,34)/t21-/m0/s1
InChIKeyBCGFNGUYGFGXKJ-NRFANRHFSA-N
XLogP0.73
TPSA142.88 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.57
LogP ≤ 50.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

acetic acid;2-[4,7-bis(carboxymethyl)-5-[[4-(prop-2-enoylamino)phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 142926853
bis(2-[4,7-bis(carboxymethyl)-5-[[4-(ethylcarbamothioylamino)phenyl]methyl]-1,4,7-triazonan-1-yl]acetic acid);methane
CID 160633198
2-[4,10-bis(carboxymethyl)-7-(2,2-dihydroxyethyl)-6-[[4-(ethanethioylamino)phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 142509224
2-[4,7,10-tris(carboxymethyl)-6-[[4-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 166501528
2-[4,7,10-tris(carboxymethyl)-6-[[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 102297961
2-[4,7,10-tris(carboxymethyl)-6-[[4-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 153375234
2-[6-[(4-aminophenyl)methyl]-4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 59079179
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-[4,7-bis(carboxymethyl)-5-[[4-(2-methylbutan-2-yl)phenyl]methyl]-1,4,7-triazonan-1-yl]acetic acid
CID 155220796
4,7,10-tris(carboxymethyl)-2-[[4-(methylamino)phenyl]methyl]-1,4,7,10-tetrazacyclododecane-1-carboxylic acid
CID 155464955
2-[4,7,10-tris(carboxymethyl)-6-[[4-[2-[2-[2-[2-[2-[3-(ethylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;yttrium
CID 166501513
2-[4,7,10-tris(carboxymethyl)-6-[[4-[[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamothioylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 102591736

Frequently Asked Questions

What is the IUPAC name of 2-[(9S)-7,10-bis(carboxymethyl)-9-[[4-(prop-1-en-2-ylamino)phenyl]methyl]-1-oxa-4,7,10-triazacyclododec-4-yl]acetic acid?
The IUPAC name of 2-[(9S)-7,10-bis(carboxymethyl)-9-[[4-(prop-1-en-2-ylamino)phenyl]methyl]-1-oxa-4,7,10-triazacyclododec-4-yl]acetic acid (CID 126693306) is 2-[(9S)-7,10-bis(carboxymethyl)-9-[[4-(prop-1-en-2-ylamino)phenyl]methyl]-1-oxa-4,7,10-triazacyclododec-4-yl]acetic acid.
What is the SMILES notation for 2-[(9S)-7,10-bis(carboxymethyl)-9-[[4-(prop-1-en-2-ylamino)phenyl]methyl]-1-oxa-4,7,10-triazacyclododec-4-yl]acetic acid?
The canonical SMILES for 2-[(9S)-7,10-bis(carboxymethyl)-9-[[4-(prop-1-en-2-ylamino)phenyl]methyl]-1-oxa-4,7,10-triazacyclododec-4-yl]acetic acid is C=C(C)Nc1ccc(C[C@H]2CN(CC(=O)O)CCN(CC(=O)O)CCOCCN2CC(=O)O)cc1.
What is the InChIKey of 2-[(9S)-7,10-bis(carboxymethyl)-9-[[4-(prop-1-en-2-ylamino)phenyl]methyl]-1-oxa-4,7,10-triazacyclododec-4-yl]acetic acid?
The InChIKey is BCGFNGUYGFGXKJ-NRFANRHFSA-N. The full InChI is InChI=1S/C24H36N4O7/c1-18(2)25-20-5-3-19(4-6-20)13-21-14-27(16-23(31)32)8-7-26(15-22(29)30)9-11-35-12-10-28(21)17-24(33)34/h3-6,21,25H,1,7-17H2,2H3,(H,29,30)(H,31,32)(H,33,34)/t21-/m0/s1.
What are the key properties of 2-[(9S)-7,10-bis(carboxymethyl)-9-[[4-(prop-1-en-2-ylamino)phenyl]methyl]-1-oxa-4,7,10-triazacyclododec-4-yl]acetic acid?
2-[(9S)-7,10-bis(carboxymethyl)-9-[[4-(prop-1-en-2-ylamino)phenyl]methyl]-1-oxa-4,7,10-triazacyclododec-4-yl]acetic acid has a molecular weight of 492.57 g/mol, XLogP of 0.73, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(9S)-7,10-bis(carboxymethyl)-9-[[4-(prop-1-en-2-ylamino)phenyl]methyl]-1-oxa-4,7,10-triazacyclododec-4-yl]acetic acid is sourced from PubChem (CID 126693306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).