5-(tert-butylamino)-2-[7-(carboxymethyl)-4-ethyl-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-oxopentanoic acid

C23H43N5O7 — CID 170193516

IUPAC5-(tert-butylamino)-2-[7-(carboxymethyl)-4-ethyl-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-oxopentanoic acid
SMILESCCN1CCN(CC(=O)O)CCN(COC=O)CCN(C(CCC(=O)NC(C)(C)C)C(=O)O)CC1
InChIInChI=1S/C23H43N5O7/c1-5-25-8-9-26(16-21(31)32)10-11-27(17-35-18-29)13-15-28(14-12-25)19(22(33)34)6-7-20(30)24-23(2,3)4/h18-19H,5-17H2,1-4H3,(H,24,30)(H,31,32)(H,33,34)
InChIKeyYVFVXQHGQNRSDT-UHFFFAOYSA-N
MW501.63 g/mol
LogP-0.41
Rot. Bonds11

About 5-(tert-butylamino)-2-[7-(carboxymethyl)-4-ethyl-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-oxopentanoic acid

5-(tert-butylamino)-2-[7-(carboxymethyl)-4-ethyl-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-oxopentanoic acid (PubChem CID 170193516) has the molecular formula C23H43N5O7 and a molecular weight of 501.63 g/mol. Its IUPAC name is 5-(tert-butylamino)-2-[7-(carboxymethyl)-4-ethyl-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(tert-butylamino)-2-[7-(carboxymethyl)-4-ethyl-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-oxopentanoic acid
PubChem CID170193516
Molecular FormulaC23H43N5O7
Molecular Weight501.63 g/mol
Exact Mass501.32
IUPAC Name5-(tert-butylamino)-2-[7-(carboxymethyl)-4-ethyl-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-oxopentanoic acid
SMILESCCN1CCN(CC(=O)O)CCN(COC=O)CCN(C(CCC(=O)NC(C)(C)C)C(=O)O)CC1
InChIInChI=1S/C23H43N5O7/c1-5-25-8-9-26(16-21(31)32)10-11-27(17-35-18-29)13-15-28(14-12-25)19(22(33)34)6-7-20(30)24-23(2,3)4/h18-19H,5-17H2,1-4H3,(H,24,30)(H,31,32)(H,33,34)
InChIKeyYVFVXQHGQNRSDT-UHFFFAOYSA-N
XLogP-0.41
TPSA142.96 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.63
LogP ≤ 5-0.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(carboxymethyl)-7-(formyloxymethyl)-1,4,7-triazonan-1-yl]-6-methyl-5-oxoheptanoic acid
CID 172528167
2-[4,7-bis(carboxymethyl)-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5,5-dimethylhexanoic acid
CID 162501106
2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid
CID 156732052
5-oxo-5-(propan-2-ylamino)-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid
CID 129093125
2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]-5,6,6-trimethylheptanoic acid;formic acid;methanethiol;2-methylpropanal
CID 156732039
2-[7-(carboxymethyl)-4-(3,3-dimethyl-2-oxobutyl)-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 170690390
2-[4-(1-formyloxy-5,5-dimethyl-4-oxohexyl)-7-(formyloxymethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 164739015
(2S)-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]hexanoic acid
CID 162642775
2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]pentanoic acid
CID 163915951
2-[4-(carboxymethyl)-7-(formyloxymethyl)-10-(2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 161292810
2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-[5-(2-methylpropanoylamino)pentylamino]-5-oxopentanoic acid
CID 166544505
5-oxo-5-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethylamino]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid
CID 171508424

Frequently Asked Questions

What is the IUPAC name of 5-(tert-butylamino)-2-[7-(carboxymethyl)-4-ethyl-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-oxopentanoic acid?
The IUPAC name of 5-(tert-butylamino)-2-[7-(carboxymethyl)-4-ethyl-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-oxopentanoic acid (CID 170193516) is 5-(tert-butylamino)-2-[7-(carboxymethyl)-4-ethyl-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-oxopentanoic acid.
What is the SMILES notation for 5-(tert-butylamino)-2-[7-(carboxymethyl)-4-ethyl-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-oxopentanoic acid?
The canonical SMILES for 5-(tert-butylamino)-2-[7-(carboxymethyl)-4-ethyl-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-oxopentanoic acid is CCN1CCN(CC(=O)O)CCN(COC=O)CCN(C(CCC(=O)NC(C)(C)C)C(=O)O)CC1.
What is the InChIKey of 5-(tert-butylamino)-2-[7-(carboxymethyl)-4-ethyl-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-oxopentanoic acid?
The InChIKey is YVFVXQHGQNRSDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H43N5O7/c1-5-25-8-9-26(16-21(31)32)10-11-27(17-35-18-29)13-15-28(14-12-25)19(22(33)34)6-7-20(30)24-23(2,3)4/h18-19H,5-17H2,1-4H3,(H,24,30)(H,31,32)(H,33,34).
What are the key properties of 5-(tert-butylamino)-2-[7-(carboxymethyl)-4-ethyl-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-oxopentanoic acid?
5-(tert-butylamino)-2-[7-(carboxymethyl)-4-ethyl-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-oxopentanoic acid has a molecular weight of 501.63 g/mol, XLogP of -0.41, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(tert-butylamino)-2-[7-(carboxymethyl)-4-ethyl-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-oxopentanoic acid is sourced from PubChem (CID 170193516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).