2-[4,10-bis(carboxymethyl)-7-[2-oxo-1-[[1-[2-oxo-2-[[6-oxo-6-(pentylamino)hexyl]amino]ethyl]piperidin-4-yl]amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C34H62N8O9 — CID 177167125

IUPAC2-[4,10-bis(carboxymethyl)-7-[2-oxo-1-[[1-[2-oxo-2-[[6-oxo-6-(pentylamino)hexyl]amino]ethyl]piperidin-4-yl]amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCCCCCNC(=O)CCCCCNC(=O)CN1CCC(NC(C=O)N2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CC1
InChIInChI=1S/C34H62N8O9/c1-2-3-6-11-35-30(44)8-5-4-7-12-36-31(45)23-38-13-9-28(10-14-38)37-29(27-43)42-21-19-40(25-33(48)49)17-15-39(24-32(46)47)16-18-41(20-22-42)26-34(50)51/h27-29,37H,2-26H2,1H3,(H,35,44)(H,36,45)(H,46,47)(H,48,49)(H,50,51)
InChIKeyIURQDLPXUVKUHB-UHFFFAOYSA-N
MW726.92 g/mol
LogP-0.98
Rot. Bonds22

About 2-[4,10-bis(carboxymethyl)-7-[2-oxo-1-[[1-[2-oxo-2-[[6-oxo-6-(pentylamino)hexyl]amino]ethyl]piperidin-4-yl]amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4,10-bis(carboxymethyl)-7-[2-oxo-1-[[1-[2-oxo-2-[[6-oxo-6-(pentylamino)hexyl]amino]ethyl]piperidin-4-yl]amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 177167125) has the molecular formula C34H62N8O9 and a molecular weight of 726.92 g/mol. Its IUPAC name is 2-[4,10-bis(carboxymethyl)-7-[2-oxo-1-[[1-[2-oxo-2-[[6-oxo-6-(pentylamino)hexyl]amino]ethyl]piperidin-4-yl]amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4,10-bis(carboxymethyl)-7-[2-oxo-1-[[1-[2-oxo-2-[[6-oxo-6-(pentylamino)hexyl]amino]ethyl]piperidin-4-yl]amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID177167125
Molecular FormulaC34H62N8O9
Molecular Weight726.92 g/mol
Exact Mass726.46
IUPAC Name2-[4,10-bis(carboxymethyl)-7-[2-oxo-1-[[1-[2-oxo-2-[[6-oxo-6-(pentylamino)hexyl]amino]ethyl]piperidin-4-yl]amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCCCCCNC(=O)CCCCCNC(=O)CN1CCC(NC(C=O)N2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CC1
InChIInChI=1S/C34H62N8O9/c1-2-3-6-11-35-30(44)8-5-4-7-12-36-31(45)23-38-13-9-28(10-14-38)37-29(27-43)42-21-19-40(25-33(48)49)17-15-39(24-32(46)47)16-18-41(20-22-42)26-34(50)51/h27-29,37H,2-26H2,1H3,(H,35,44)(H,36,45)(H,46,47)(H,48,49)(H,50,51)
InChIKeyIURQDLPXUVKUHB-UHFFFAOYSA-N
XLogP-0.98
TPSA215.40 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500726.92
LogP ≤ 5-0.98
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-[4,10-bis(carboxymethyl)-7-[2-oxo-1-[[1-[2-oxo-2-[[6-oxo-6-(pentylamino)hexyl]amino]ethyl]piperidin-4-yl]amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid with MolForge

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Related Compounds

2-[7-[2-[[6-(butylamino)-6-oxohexyl]amino]-2-oxoethyl]-4-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 171639687
2-[4,10-bis(carboxymethyl)-7-[2-oxo-1-[[3-oxo-3-[2-(pentylcarbamoyl)hydrazinyl]propyl]amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 175614419
2-[7-(carboxymethyl)-4-(2-oxoethyl)-10-[2-oxo-2-[[1-[2-oxo-2-(pentylamino)ethyl]piperidin-4-yl]amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 171639963
2-[7-[2-[[6-(butylamino)-6-oxohexyl]amino]-2-oxoethyl]-4-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane;formic acid
CID 171639686
2-[4,7-bis(carboxymethyl)-10-[2-[[(3R)-7-(hexadecanoylamino)-2-oxoheptan-3-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 175625360
2-[4-(carboxymethyl)-10-ethyl-7-[2-[[6-(4-methylpentylamino)-6-oxohexyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formic acid
CID 177167023
2-[4-[2-[[5-(butylamino)-5-oxopentyl]amino]-2-oxoethyl]-7-ethyl-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane;formic acid;methanol
CID 171639964
2-[4-[2-[(6-amino-6-oxohexyl)amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 134493029
2-(4-methylpiperidin-1-yl)-N-pentylacetamide
CID 108993711
ethane;2-[4-[2-[[3-[2-(hexylcarbamoyl)hydrazinyl]-3-oxopropyl]amino]-2-oxoethyl]-7,10-bis(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methane;methanol
CID 171640122
6-[[2-[4,7,10-tris[2-(5-carboxypentylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoic acid
CID 122205584
2-[4,7-bis(carboxymethyl)-10-[2-[3-[(2R,5R)-5-[2-(hexylamino)-2-oxoethyl]-3,6-dioxopiperazin-2-yl]propylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 171639440

Frequently Asked Questions

What is the IUPAC name of 2-[4,10-bis(carboxymethyl)-7-[2-oxo-1-[[1-[2-oxo-2-[[6-oxo-6-(pentylamino)hexyl]amino]ethyl]piperidin-4-yl]amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[4,10-bis(carboxymethyl)-7-[2-oxo-1-[[1-[2-oxo-2-[[6-oxo-6-(pentylamino)hexyl]amino]ethyl]piperidin-4-yl]amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 177167125) is 2-[4,10-bis(carboxymethyl)-7-[2-oxo-1-[[1-[2-oxo-2-[[6-oxo-6-(pentylamino)hexyl]amino]ethyl]piperidin-4-yl]amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for 2-[4,10-bis(carboxymethyl)-7-[2-oxo-1-[[1-[2-oxo-2-[[6-oxo-6-(pentylamino)hexyl]amino]ethyl]piperidin-4-yl]amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[4,10-bis(carboxymethyl)-7-[2-oxo-1-[[1-[2-oxo-2-[[6-oxo-6-(pentylamino)hexyl]amino]ethyl]piperidin-4-yl]amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CCCCCNC(=O)CCCCCNC(=O)CN1CCC(NC(C=O)N2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CC1.
What is the InChIKey of 2-[4,10-bis(carboxymethyl)-7-[2-oxo-1-[[1-[2-oxo-2-[[6-oxo-6-(pentylamino)hexyl]amino]ethyl]piperidin-4-yl]amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is IURQDLPXUVKUHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H62N8O9/c1-2-3-6-11-35-30(44)8-5-4-7-12-36-31(45)23-38-13-9-28(10-14-38)37-29(27-43)42-21-19-40(25-33(48)49)17-15-39(24-32(46)47)16-18-41(20-22-42)26-34(50)51/h27-29,37H,2-26H2,1H3,(H,35,44)(H,36,45)(H,46,47)(H,48,49)(H,50,51).
What are the key properties of 2-[4,10-bis(carboxymethyl)-7-[2-oxo-1-[[1-[2-oxo-2-[[6-oxo-6-(pentylamino)hexyl]amino]ethyl]piperidin-4-yl]amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[4,10-bis(carboxymethyl)-7-[2-oxo-1-[[1-[2-oxo-2-[[6-oxo-6-(pentylamino)hexyl]amino]ethyl]piperidin-4-yl]amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 726.92 g/mol, XLogP of -0.98, 22 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,10-bis(carboxymethyl)-7-[2-oxo-1-[[1-[2-oxo-2-[[6-oxo-6-(pentylamino)hexyl]amino]ethyl]piperidin-4-yl]amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 177167125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).