2-[4-[5-[2-[2-[[(1S,4E,8R)-9-bicyclo[6.1.0]non-4-enyl]methoxycarbonylamino]ethoxy]ethoxy]-2-oxopentyl]-10-ethyl-7-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C33H59N5O7 — CID 159541752

IUPAC2-[4-[5-[2-[2-[[(1S,4E,8R)-9-bicyclo[6.1.0]non-4-enyl]methoxycarbonylamino]ethoxy]ethoxy]-2-oxopentyl]-10-ethyl-7-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCCN1CCN(C)CCN(CC(=O)CCCOCCOCCNC(=O)OCC2[C@H]3CC/C=C\CC[C@@H]23)CCN(CC(=O)O)CC1
InChIInChI=1S/C33H59N5O7/c1-3-36-15-13-35(2)14-16-37(19-20-38(18-17-36)26-32(40)41)25-28(39)9-8-21-43-23-24-44-22-12-34-33(42)45-27-31-29-10-6-4-5-7-11-30(29)31/h4-5,29-31H,3,6-27H2,1-2H3,(H,34,42)(H,40,41)/b5-4-/t29-,30+,31?
InChIKeyCHGPWVDFLZZOQK-YCYHJORHSA-N
MW637.86 g/mol
LogP2.04
Rot. Bonds17

About 2-[4-[5-[2-[2-[[(1S,4E,8R)-9-bicyclo[6.1.0]non-4-enyl]methoxycarbonylamino]ethoxy]ethoxy]-2-oxopentyl]-10-ethyl-7-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4-[5-[2-[2-[[(1S,4E,8R)-9-bicyclo[6.1.0]non-4-enyl]methoxycarbonylamino]ethoxy]ethoxy]-2-oxopentyl]-10-ethyl-7-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 159541752) has the molecular formula C33H59N5O7 and a molecular weight of 637.86 g/mol. Its IUPAC name is 2-[4-[5-[2-[2-[[(1S,4E,8R)-9-bicyclo[6.1.0]non-4-enyl]methoxycarbonylamino]ethoxy]ethoxy]-2-oxopentyl]-10-ethyl-7-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[5-[2-[2-[[(1S,4E,8R)-9-bicyclo[6.1.0]non-4-enyl]methoxycarbonylamino]ethoxy]ethoxy]-2-oxopentyl]-10-ethyl-7-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID159541752
Molecular FormulaC33H59N5O7
Molecular Weight637.86 g/mol
Exact Mass637.44
IUPAC Name2-[4-[5-[2-[2-[[(1S,4E,8R)-9-bicyclo[6.1.0]non-4-enyl]methoxycarbonylamino]ethoxy]ethoxy]-2-oxopentyl]-10-ethyl-7-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCCN1CCN(C)CCN(CC(=O)CCCOCCOCCNC(=O)OCC2[C@H]3CC/C=C\CC[C@@H]23)CCN(CC(=O)O)CC1
InChIInChI=1S/C33H59N5O7/c1-3-36-15-13-35(2)14-16-37(19-20-38(18-17-36)26-32(40)41)25-28(39)9-8-21-43-23-24-44-22-12-34-33(42)45-27-31-29-10-6-4-5-7-11-30(29)31/h4-5,29-31H,3,6-27H2,1-2H3,(H,34,42)(H,40,41)/b5-4-/t29-,30+,31?
InChIKeyCHGPWVDFLZZOQK-YCYHJORHSA-N
XLogP2.04
TPSA124.12 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.86
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[4-[5-[2-[2-[[(1S,4E,8R)-9-bicyclo[6.1.0]non-4-enyl]methoxycarbonylamino]ethoxy]ethoxy]-2-oxopentyl]-10-ethyl-7-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[2-[2-[[(1S,4E,8R)-9-bicyclo[6.1.0]non-4-enyl]methoxycarbonylamino]ethoxy]ethoxy]-2-oxopentyl]-10-ethyl-7-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[4-[5-[2-[2-[[(1S,4E,8R)-9-bicyclo[6.1.0]non-4-enyl]methoxycarbonylamino]ethoxy]ethoxy]-2-oxopentyl]-10-ethyl-7-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 159541752) is 2-[4-[5-[2-[2-[[(1S,4E,8R)-9-bicyclo[6.1.0]non-4-enyl]methoxycarbonylamino]ethoxy]ethoxy]-2-oxopentyl]-10-ethyl-7-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[5-[2-[2-[[(1S,4E,8R)-9-bicyclo[6.1.0]non-4-enyl]methoxycarbonylamino]ethoxy]ethoxy]-2-oxopentyl]-10-ethyl-7-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[4-[5-[2-[2-[[(1S,4E,8R)-9-bicyclo[6.1.0]non-4-enyl]methoxycarbonylamino]ethoxy]ethoxy]-2-oxopentyl]-10-ethyl-7-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CCN1CCN(C)CCN(CC(=O)CCCOCCOCCNC(=O)OCC2[C@H]3CC/C=C\CC[C@@H]23)CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4-[5-[2-[2-[[(1S,4E,8R)-9-bicyclo[6.1.0]non-4-enyl]methoxycarbonylamino]ethoxy]ethoxy]-2-oxopentyl]-10-ethyl-7-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is CHGPWVDFLZZOQK-YCYHJORHSA-N. The full InChI is InChI=1S/C33H59N5O7/c1-3-36-15-13-35(2)14-16-37(19-20-38(18-17-36)26-32(40)41)25-28(39)9-8-21-43-23-24-44-22-12-34-33(42)45-27-31-29-10-6-4-5-7-11-30(29)31/h4-5,29-31H,3,6-27H2,1-2H3,(H,34,42)(H,40,41)/b5-4-/t29-,30+,31?.
What are the key properties of 2-[4-[5-[2-[2-[[(1S,4E,8R)-9-bicyclo[6.1.0]non-4-enyl]methoxycarbonylamino]ethoxy]ethoxy]-2-oxopentyl]-10-ethyl-7-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[4-[5-[2-[2-[[(1S,4E,8R)-9-bicyclo[6.1.0]non-4-enyl]methoxycarbonylamino]ethoxy]ethoxy]-2-oxopentyl]-10-ethyl-7-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 637.86 g/mol, XLogP of 2.04, 17 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[2-[2-[[(1S,4E,8R)-9-bicyclo[6.1.0]non-4-enyl]methoxycarbonylamino]ethoxy]ethoxy]-2-oxopentyl]-10-ethyl-7-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 159541752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).