2-[4,7-bis[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]-N-[(1R)-1-phenylethyl]acetamide

C38H53N7O3 — CID 11285246

IUPAC2-[4,7-bis[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]-N-[(1R)-1-phenylethyl]acetamide
SMILESC[C@@H](NC(=O)CN1CCNCCN(CC(=O)N[C@H](C)c2ccccc2)CCN(CC(=O)N[C@H](C)c2ccccc2)CC1)c1ccccc1
InChIInChI=1S/C38H53N7O3/c1-30(33-13-7-4-8-14-33)40-36(46)27-43-21-19-39-20-22-44(28-37(47)41-31(2)34-15-9-5-10-16-34)24-26-45(25-23-43)29-38(48)42-32(3)35-17-11-6-12-18-35/h4-18,30-32,39H,19-29H2,1-3H3,(H,40,46)(H,41,47)(H,42,48)/t30-,31-,32-/m1/s1
InChIKeyPQJPKJKQHRISOW-XWHIBYANSA-N
MW655.89 g/mol
LogP3.13
Rot. Bonds12

About 2-[4,7-bis[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]-N-[(1R)-1-phenylethyl]acetamide

2-[4,7-bis[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]-N-[(1R)-1-phenylethyl]acetamide (PubChem CID 11285246) has the molecular formula C38H53N7O3 and a molecular weight of 655.89 g/mol. Its IUPAC name is 2-[4,7-bis[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]-N-[(1R)-1-phenylethyl]acetamide.

Molecular Properties

Compound Name2-[4,7-bis[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]-N-[(1R)-1-phenylethyl]acetamide
PubChem CID11285246
Molecular FormulaC38H53N7O3
Molecular Weight655.89 g/mol
Exact Mass655.42
IUPAC Name2-[4,7-bis[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]-N-[(1R)-1-phenylethyl]acetamide
SMILESC[C@@H](NC(=O)CN1CCNCCN(CC(=O)N[C@H](C)c2ccccc2)CCN(CC(=O)N[C@H](C)c2ccccc2)CC1)c1ccccc1
InChIInChI=1S/C38H53N7O3/c1-30(33-13-7-4-8-14-33)40-36(46)27-43-21-19-39-20-22-44(28-37(47)41-31(2)34-15-9-5-10-16-34)24-26-45(25-23-43)29-38(48)42-32(3)35-17-11-6-12-18-35/h4-18,30-32,39H,19-29H2,1-3H3,(H,40,46)(H,41,47)(H,42,48)/t30-,31-,32-/m1/s1
InChIKeyPQJPKJKQHRISOW-XWHIBYANSA-N
XLogP3.13
TPSA109.05 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500655.89
LogP ≤ 53.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-[4,7-bis[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]-N-[(1R)-1-phenylethyl]acetamide with MolForge

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Related Compounds

N-(1-phenylethyl)-2-piperazin-1-ylacetamide
CID 23080516
2-[4,7-bis[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-N-[(1S)-1-(4-bromophenyl)ethyl]acetamide
CID 100946771
2-[4,7-bis[2-[[(1S)-1-naphthalen-2-ylethyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-N-[(1S)-1-naphthalen-2-ylethyl]acetamide
CID 100946770
N-[(1R)-1-(3-bromophenyl)ethyl]-2-piperazin-1-ylacetamide
CID 81376325
2-(3-oxopiperazin-1-yl)-N-[(1S)-1-phenylethyl]acetamide
CID 8963123
2-(1,4-diazepan-1-yl)-N-[(1S)-1-(4-methylphenyl)ethyl]acetamide
CID 81356922
2-(3-methylpiperazin-1-yl)-N-(1-phenylethyl)acetamide
CID 65448844
N-(1-phenylethyl)-2-[4-(2-phenylethyl)piperazin-1-yl]acetamide
CID 18125323
N-[(1S)-1-(4-bromophenyl)ethyl]-2-(1,4-diazepan-1-yl)acetamide
CID 81359839
ethyl 4-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]piperazine-1-carboxylate
CID 8932163
N-(4-methylphenyl)-2-[4-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]piperazin-1-yl]acetamide
CID 30722668
N-(2,6-dimethylphenyl)-2-[4-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]piperazin-1-yl]acetamide
CID 9435748

Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]-N-[(1R)-1-phenylethyl]acetamide?
The IUPAC name of 2-[4,7-bis[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]-N-[(1R)-1-phenylethyl]acetamide (CID 11285246) is 2-[4,7-bis[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]-N-[(1R)-1-phenylethyl]acetamide.
What is the SMILES notation for 2-[4,7-bis[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]-N-[(1R)-1-phenylethyl]acetamide?
The canonical SMILES for 2-[4,7-bis[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]-N-[(1R)-1-phenylethyl]acetamide is C[C@@H](NC(=O)CN1CCNCCN(CC(=O)N[C@H](C)c2ccccc2)CCN(CC(=O)N[C@H](C)c2ccccc2)CC1)c1ccccc1.
What is the InChIKey of 2-[4,7-bis[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]-N-[(1R)-1-phenylethyl]acetamide?
The InChIKey is PQJPKJKQHRISOW-XWHIBYANSA-N. The full InChI is InChI=1S/C38H53N7O3/c1-30(33-13-7-4-8-14-33)40-36(46)27-43-21-19-39-20-22-44(28-37(47)41-31(2)34-15-9-5-10-16-34)24-26-45(25-23-43)29-38(48)42-32(3)35-17-11-6-12-18-35/h4-18,30-32,39H,19-29H2,1-3H3,(H,40,46)(H,41,47)(H,42,48)/t30-,31-,32-/m1/s1.
What are the key properties of 2-[4,7-bis[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]-N-[(1R)-1-phenylethyl]acetamide?
2-[4,7-bis[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]-N-[(1R)-1-phenylethyl]acetamide has a molecular weight of 655.89 g/mol, XLogP of 3.13, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7-bis[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]-N-[(1R)-1-phenylethyl]acetamide is sourced from PubChem (CID 11285246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).