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

C38H50Br3N7O3 — CID 100946771

IUPAC2-[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
SMILESC[C@H](NC(=O)CN1CCNCCN(CC(=O)N[C@@H](C)c2ccc(Br)cc2)CCN(CC(=O)N[C@@H](C)c2ccc(Br)cc2)CC1)c1ccc(Br)cc1
InChIInChI=1S/C38H50Br3N7O3/c1-27(30-4-10-33(39)11-5-30)43-36(49)24-46-18-16-42-17-19-47(25-37(50)44-28(2)31-6-12-34(40)13-7-31)21-23-48(22-20-46)26-38(51)45-29(3)32-8-14-35(41)15-9-32/h4-15,27-29,42H,16-26H2,1-3H3,(H,43,49)(H,44,50)(H,45,51)/t27-,28-,29-/m0/s1
InChIKeyHAOVJACCIQROJB-AWCRTANDSA-N
MW892.58 g/mol
LogP5.42
Rot. Bonds12

About 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

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 (PubChem CID 100946771) has the molecular formula C38H50Br3N7O3 and a molecular weight of 892.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID100946771
Molecular FormulaC38H50Br3N7O3
Molecular Weight892.58 g/mol
Exact Mass889.15
IUPAC Name2-[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
SMILESC[C@H](NC(=O)CN1CCNCCN(CC(=O)N[C@@H](C)c2ccc(Br)cc2)CCN(CC(=O)N[C@@H](C)c2ccc(Br)cc2)CC1)c1ccc(Br)cc1
InChIInChI=1S/C38H50Br3N7O3/c1-27(30-4-10-33(39)11-5-30)43-36(49)24-46-18-16-42-17-19-47(25-37(50)44-28(2)31-6-12-34(40)13-7-31)21-23-48(22-20-46)26-38(51)45-29(3)32-8-14-35(41)15-9-32/h4-15,27-29,42H,16-26H2,1-3H3,(H,43,49)(H,44,50)(H,45,51)/t27-,28-,29-/m0/s1
InChIKeyHAOVJACCIQROJB-AWCRTANDSA-N
XLogP5.42
TPSA109.05 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500892.58
LogP ≤ 55.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

N-[(1S)-1-(4-bromophenyl)ethyl]-2-(1,4-diazepan-1-yl)acetamide
CID 81359839
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
N-(1-phenylethyl)-2-piperazin-1-ylacetamide
CID 23080516
N-[(1R)-1-(3-bromophenyl)ethyl]-2-piperazin-1-ylacetamide
CID 81376325
2-(1,4-diazepan-1-yl)-N-[(1S)-1-(4-methylphenyl)ethyl]acetamide
CID 81356922
N-[(1S)-1-(4-bromophenyl)ethyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide
CID 8704016
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-[1-(4-bromophenyl)ethyl]-2-[4-(4-fluorobenzoyl)piperazin-1-yl]acetamide
CID 43055545
2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-N-[1-(4-bromophenyl)ethyl]acetamide
CID 60916302
N-[(1S)-1-(4-bromophenyl)ethyl]-2-[4-(2-hydroxyphenyl)piperazin-1-yl]acetamide
CID 8528890
1-[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl]piperidine-4-carboxylic acid;hydrochloride
CID 119907579
N-[(1S)-1-(4-bromophenyl)ethyl]-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide
CID 8546590

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H](NC(=O)CN1CCNCCN(CC(=O)N[C@@H](C)c2ccc(Br)cc2)CCN(CC(=O)N[C@@H](C)c2ccc(Br)cc2)CC1)c1ccc(Br)cc1.
What is the InChIKey of 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?
The InChIKey is HAOVJACCIQROJB-AWCRTANDSA-N. The full InChI is InChI=1S/C38H50Br3N7O3/c1-27(30-4-10-33(39)11-5-30)43-36(49)24-46-18-16-42-17-19-47(25-37(50)44-28(2)31-6-12-34(40)13-7-31)21-23-48(22-20-46)26-38(51)45-29(3)32-8-14-35(41)15-9-32/h4-15,27-29,42H,16-26H2,1-3H3,(H,43,49)(H,44,50)(H,45,51)/t27-,28-,29-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 892.58 g/mol, XLogP of 5.42, 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-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-N-[(1S)-1-(4-bromophenyl)ethyl]acetamide is sourced from PubChem (CID 100946771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).