2-[4,7-bis(carboxylatomethyl)-10-[2-[3-[[5-(methylamino)-6-oxoheptyl]amino]propylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate

C27H48N7O8-3 — CID 21305868

IUPAC2-[4,7-bis(carboxylatomethyl)-10-[2-[3-[[5-(methylamino)-6-oxoheptyl]amino]propylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
SMILESCNC(CCCCNCCCNC(=O)CN1CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC1)C(C)=O
InChIInChI=1S/C27H51N7O8/c1-22(35)23(28-2)6-3-4-7-29-8-5-9-30-24(36)18-31-10-12-32(19-25(37)38)14-16-34(21-27(41)42)17-15-33(13-11-31)20-26(39)40/h23,28-29H,3-21H2,1-2H3,(H,30,36)(H,37,38)(H,39,40)(H,41,42)/p-3
InChIKeyQGCMQDVSSLWXRC-UHFFFAOYSA-K
MW598.72 g/mol
LogP-6.10
Rot. Bonds19

About 2-[4,7-bis(carboxylatomethyl)-10-[2-[3-[[5-(methylamino)-6-oxoheptyl]amino]propylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate

2-[4,7-bis(carboxylatomethyl)-10-[2-[3-[[5-(methylamino)-6-oxoheptyl]amino]propylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate (PubChem CID 21305868) has the molecular formula C27H48N7O8-3 and a molecular weight of 598.72 g/mol. Its IUPAC name is 2-[4,7-bis(carboxylatomethyl)-10-[2-[3-[[5-(methylamino)-6-oxoheptyl]amino]propylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate.

Molecular Properties

Compound Name2-[4,7-bis(carboxylatomethyl)-10-[2-[3-[[5-(methylamino)-6-oxoheptyl]amino]propylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
PubChem CID21305868
Molecular FormulaC27H48N7O8-3
Molecular Weight598.72 g/mol
Exact Mass598.36
IUPAC Name2-[4,7-bis(carboxylatomethyl)-10-[2-[3-[[5-(methylamino)-6-oxoheptyl]amino]propylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
SMILESCNC(CCCCNCCCNC(=O)CN1CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC1)C(C)=O
InChIInChI=1S/C27H51N7O8/c1-22(35)23(28-2)6-3-4-7-29-8-5-9-30-24(36)18-31-10-12-32(19-25(37)38)14-16-34(21-27(41)42)17-15-33(13-11-31)20-26(39)40/h23,28-29H,3-21H2,1-2H3,(H,30,36)(H,37,38)(H,39,40)(H,41,42)/p-3
InChIKeyQGCMQDVSSLWXRC-UHFFFAOYSA-K
XLogP-6.10
TPSA203.58 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.72
LogP ≤ 5-6.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2-[4,7-bis(carboxylatomethyl)-10-[2-[3-[[5-(methylamino)-6-oxoheptyl]amino]propylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate with MolForge

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Related Compounds

2-[7-(carboxymethyl)-4-ethyl-10-[2-[2-[2-[2-[2-[3-[[5-(methylamino)-6-oxoheptyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 176567848
N-[(5R)-5-(methylamino)-6-oxoheptyl]propanamide
CID 170089451
N-[5-(methylamino)-6-oxoheptyl]acetamide
CID 72531046
3-methyl-N-[(5S)-5-(methylamino)-6-oxoheptyl]butanamide
CID 170086271
2-methoxy-N-[5-(methylamino)-6-oxoheptyl]acetamide
CID 159874628
(2S)-2,6-bis[[2-(4,7,10-trimethyl-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]hexanoic acid
CID 59921848
(3R)-3,7-bis(methylamino)heptan-2-one
CID 91227284
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)-7-[2-(4-methylpentylamino)-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid
CID 155715635
7-(2,2-dimethylpropylamino)-3-(methylamino)heptan-2-one
CID 131998735
2-[4,7-bis(carboxymethyl)-10-[2-[3-(methylamino)propylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 159956923
2-[4,7-bis(carboxymethyl)-10-[2-[5-(methylamino)pentylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 170047386

Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(carboxylatomethyl)-10-[2-[3-[[5-(methylamino)-6-oxoheptyl]amino]propylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate?
The IUPAC name of 2-[4,7-bis(carboxylatomethyl)-10-[2-[3-[[5-(methylamino)-6-oxoheptyl]amino]propylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate (CID 21305868) is 2-[4,7-bis(carboxylatomethyl)-10-[2-[3-[[5-(methylamino)-6-oxoheptyl]amino]propylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate.
What is the SMILES notation for 2-[4,7-bis(carboxylatomethyl)-10-[2-[3-[[5-(methylamino)-6-oxoheptyl]amino]propylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate?
The canonical SMILES for 2-[4,7-bis(carboxylatomethyl)-10-[2-[3-[[5-(methylamino)-6-oxoheptyl]amino]propylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate is CNC(CCCCNCCCNC(=O)CN1CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC1)C(C)=O.
What is the InChIKey of 2-[4,7-bis(carboxylatomethyl)-10-[2-[3-[[5-(methylamino)-6-oxoheptyl]amino]propylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate?
The InChIKey is QGCMQDVSSLWXRC-UHFFFAOYSA-K. The full InChI is InChI=1S/C27H51N7O8/c1-22(35)23(28-2)6-3-4-7-29-8-5-9-30-24(36)18-31-10-12-32(19-25(37)38)14-16-34(21-27(41)42)17-15-33(13-11-31)20-26(39)40/h23,28-29H,3-21H2,1-2H3,(H,30,36)(H,37,38)(H,39,40)(H,41,42)/p-3.
What are the key properties of 2-[4,7-bis(carboxylatomethyl)-10-[2-[3-[[5-(methylamino)-6-oxoheptyl]amino]propylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate?
2-[4,7-bis(carboxylatomethyl)-10-[2-[3-[[5-(methylamino)-6-oxoheptyl]amino]propylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate has a molecular weight of 598.72 g/mol, XLogP of -6.10, 19 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7-bis(carboxylatomethyl)-10-[2-[3-[[5-(methylamino)-6-oxoheptyl]amino]propylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate is sourced from PubChem (CID 21305868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).