2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-[3-[2-[2-[3-(phenylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]propylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C34H56N6O12 — CID 118895151

IUPAC2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-[3-[2-[2-[3-(phenylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]propylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESO=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)NCCCOCCOCCOCCCNC(=O)OCc2ccccc2)CCN(CC(=O)O)CC1
InChIInChI=1S/C34H56N6O12/c41-30(24-37-10-12-38(25-31(42)43)14-16-40(27-33(46)47)17-15-39(13-11-37)26-32(44)45)35-8-4-18-49-20-22-51-23-21-50-19-5-9-36-34(48)52-28-29-6-2-1-3-7-29/h1-3,6-7H,4-5,8-28H2,(H,35,41)(H,36,48)(H,42,43)(H,44,45)(H,46,47)
InChIKeyMMHDQTIKALPCFN-UHFFFAOYSA-N
MW740.85 g/mol
LogP-0.67
Rot. Bonds24

About 2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-[3-[2-[2-[3-(phenylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]propylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-[3-[2-[2-[3-(phenylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]propylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 118895151) has the molecular formula C34H56N6O12 and a molecular weight of 740.85 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-[3-[2-[2-[3-(phenylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]propylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-[3-[2-[2-[3-(phenylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]propylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID118895151
Molecular FormulaC34H56N6O12
Molecular Weight740.85 g/mol
Exact Mass740.40
IUPAC Name2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-[3-[2-[2-[3-(phenylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]propylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESO=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)NCCCOCCOCCOCCCNC(=O)OCc2ccccc2)CCN(CC(=O)O)CC1
InChIInChI=1S/C34H56N6O12/c41-30(24-37-10-12-38(25-31(42)43)14-16-40(27-33(46)47)17-15-39(13-11-37)26-32(44)45)35-8-4-18-49-20-22-51-23-21-50-19-5-9-36-34(48)52-28-29-6-2-1-3-7-29/h1-3,6-7H,4-5,8-28H2,(H,35,41)(H,36,48)(H,42,43)(H,44,45)(H,46,47)
InChIKeyMMHDQTIKALPCFN-UHFFFAOYSA-N
XLogP-0.67
TPSA219.98 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds24
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.85
LogP ≤ 5-0.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-[3-[2-[2-[3-(phenylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]propylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid with MolForge

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Related Compounds

2-[4,7,10-tris[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 118103272
2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 118103274
2-[[2-oxo-2-[3-[2-[2-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]ethyl]amino]acetic acid
CID 177035736
benzyl N-[2-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 170898622
2-[4-[2-[3-[2-[2-[3-[[4-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 170255513
benzyl N-[4-oxo-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]butyl]carbamate
CID 55822163
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
2-[4,10-bis(carboxymethyl)-7-[1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 126600141
benzyl N-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 162341693
2-[4-(phenylmethoxycarbonylamino)piperidin-1-yl]acetic acid
CID 66566868
4-[2-(benzylamino)-2-oxoethyl]-N-[3-(2-phenylethoxy)propyl]piperazine-1-carboxamide
CID 55909232

Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-[3-[2-[2-[3-(phenylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]propylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-[3-[2-[2-[3-(phenylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]propylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 118895151) is 2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-[3-[2-[2-[3-(phenylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]propylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for 2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-[3-[2-[2-[3-(phenylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]propylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-[3-[2-[2-[3-(phenylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]propylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is O=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)NCCCOCCOCCOCCCNC(=O)OCc2ccccc2)CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-[3-[2-[2-[3-(phenylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]propylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is MMHDQTIKALPCFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H56N6O12/c41-30(24-37-10-12-38(25-31(42)43)14-16-40(27-33(46)47)17-15-39(13-11-37)26-32(44)45)35-8-4-18-49-20-22-51-23-21-50-19-5-9-36-34(48)52-28-29-6-2-1-3-7-29/h1-3,6-7H,4-5,8-28H2,(H,35,41)(H,36,48)(H,42,43)(H,44,45)(H,46,47).
What are the key properties of 2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-[3-[2-[2-[3-(phenylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]propylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-[3-[2-[2-[3-(phenylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]propylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 740.85 g/mol, XLogP of -0.67, 24 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-[3-[2-[2-[3-(phenylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]propylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 118895151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).