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

C50H59N7O3 — CID 100946770

IUPAC2-[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
SMILESC[C@H](NC(=O)CN1CCNCCN(CC(=O)N[C@@H](C)c2ccc3ccccc3c2)CCN(CC(=O)N[C@@H](C)c2ccc3ccccc3c2)CC1)c1ccc2ccccc2c1
InChIInChI=1S/C50H59N7O3/c1-36(42-19-16-39-10-4-7-13-45(39)30-42)52-48(58)33-55-24-22-51-23-25-56(34-49(59)53-37(2)43-20-17-40-11-5-8-14-46(40)31-43)27-29-57(28-26-55)35-50(60)54-38(3)44-21-18-41-12-6-9-15-47(41)32-44/h4-21,30-32,36-38,51H,22-29,33-35H2,1-3H3,(H,52,58)(H,53,59)(H,54,60)/t36-,37-,38-/m0/s1
InChIKeyVQJXAWWHTCAVRZ-QXUSSCGESA-N
MW806.07 g/mol
LogP6.59
Rot. Bonds12

About 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

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 (PubChem CID 100946770) has the molecular formula C50H59N7O3 and a molecular weight of 806.07 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID100946770
Molecular FormulaC50H59N7O3
Molecular Weight806.07 g/mol
Exact Mass805.47
IUPAC Name2-[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
SMILESC[C@H](NC(=O)CN1CCNCCN(CC(=O)N[C@@H](C)c2ccc3ccccc3c2)CCN(CC(=O)N[C@@H](C)c2ccc3ccccc3c2)CC1)c1ccc2ccccc2c1
InChIInChI=1S/C50H59N7O3/c1-36(42-19-16-39-10-4-7-13-45(39)30-42)52-48(58)33-55-24-22-51-23-25-56(34-49(59)53-37(2)43-20-17-40-11-5-8-14-46(40)31-43)27-29-57(28-26-55)35-50(60)54-38(3)44-21-18-41-12-6-9-15-47(41)32-44/h4-21,30-32,36-38,51H,22-29,33-35H2,1-3H3,(H,52,58)(H,53,59)(H,54,60)/t36-,37-,38-/m0/s1
InChIKeyVQJXAWWHTCAVRZ-QXUSSCGESA-N
XLogP6.59
TPSA109.05 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.07
LogP ≤ 56.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

N-[(1S)-1-naphthalen-2-ylethyl]-2-[4,7,10-tris[2-[[(1S)-1-naphthalen-2-ylethyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetamide
CID 102115111
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
2-morpholin-4-yl-N-[(1R)-1-naphthalen-2-ylethyl]acetamide
CID 8903869
N-(1-phenylethyl)-2-piperazin-1-ylacetamide
CID 23080516
N-[(1R)-1-(3-bromophenyl)ethyl]-2-piperazin-1-ylacetamide
CID 81376325
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
N-(1-naphthalen-2-ylethyl)-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide
CID 46801213
2-(1,4-diazepan-1-yl)-N-[(1S)-1-(4-methylphenyl)ethyl]acetamide
CID 81356922
2-[(2R)-2-methylmorpholin-4-yl]-N-[(1R)-1-naphthalen-2-ylethyl]acetamide
CID 98449703
(3S,4S)-4-methyl-1-[2-(1-naphthalen-2-ylethylamino)-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 122120938
N-(1-naphthalen-2-ylethyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]acetamide
CID 55353679
N-[(1S)-1-(4-bromophenyl)ethyl]-2-(1,4-diazepan-1-yl)acetamide
CID 81359839

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H](NC(=O)CN1CCNCCN(CC(=O)N[C@@H](C)c2ccc3ccccc3c2)CCN(CC(=O)N[C@@H](C)c2ccc3ccccc3c2)CC1)c1ccc2ccccc2c1.
What is the InChIKey of 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?
The InChIKey is VQJXAWWHTCAVRZ-QXUSSCGESA-N. The full InChI is InChI=1S/C50H59N7O3/c1-36(42-19-16-39-10-4-7-13-45(39)30-42)52-48(58)33-55-24-22-51-23-25-56(34-49(59)53-37(2)43-20-17-40-11-5-8-14-46(40)31-43)27-29-57(28-26-55)35-50(60)54-38(3)44-21-18-41-12-6-9-15-47(41)32-44/h4-21,30-32,36-38,51H,22-29,33-35H2,1-3H3,(H,52,58)(H,53,59)(H,54,60)/t36-,37-,38-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 806.07 g/mol, XLogP of 6.59, 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-naphthalen-2-ylethyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-N-[(1S)-1-naphthalen-2-ylethyl]acetamide is sourced from PubChem (CID 100946770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).