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

C64H72N8O4 — CID 102115111

IUPACN-[(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
SMILESC[C@H](NC(=O)CN1CCN(CC(=O)N[C@@H](C)c2ccc3ccccc3c2)CCN(CC(=O)N[C@@H](C)c2ccc3ccccc3c2)CCN(CC(=O)N[C@@H](C)c2ccc3ccccc3c2)CC1)c1ccc2ccccc2c1
InChIInChI=1S/C64H72N8O4/c1-45(53-25-21-49-13-5-9-17-57(49)37-53)65-61(73)41-69-29-31-70(42-62(74)66-46(2)54-26-22-50-14-6-10-18-58(50)38-54)33-35-72(44-64(76)68-48(4)56-28-24-52-16-8-12-20-60(52)40-56)36-34-71(32-30-69)43-63(75)67-47(3)55-27-23-51-15-7-11-19-59(51)39-55/h5-28,37-40,45-48H,29-36,41-44H2,1-4H3,(H,65,73)(H,66,74)(H,67,75)(H,68,76)/t45-,46-,47-,48-/m0/s1
InChIKeyGNAGJMQRXVSCEF-KVXOYYPDSA-N
MW1017.33 g/mol
LogP9.33
Rot. Bonds16

About 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

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 (PubChem CID 102115111) has the molecular formula C64H72N8O4 and a molecular weight of 1017.33 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID102115111
Molecular FormulaC64H72N8O4
Molecular Weight1017.33 g/mol
Exact Mass1016.57
IUPAC NameN-[(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
SMILESC[C@H](NC(=O)CN1CCN(CC(=O)N[C@@H](C)c2ccc3ccccc3c2)CCN(CC(=O)N[C@@H](C)c2ccc3ccccc3c2)CCN(CC(=O)N[C@@H](C)c2ccc3ccccc3c2)CC1)c1ccc2ccccc2c1
InChIInChI=1S/C64H72N8O4/c1-45(53-25-21-49-13-5-9-17-57(49)37-53)65-61(73)41-69-29-31-70(42-62(74)66-46(2)54-26-22-50-14-6-10-18-58(50)38-54)33-35-72(44-64(76)68-48(4)56-28-24-52-16-8-12-20-60(52)40-56)36-34-71(32-30-69)43-63(75)67-47(3)55-27-23-51-15-7-11-19-59(51)39-55/h5-28,37-40,45-48H,29-36,41-44H2,1-4H3,(H,65,73)(H,66,74)(H,67,75)(H,68,76)/t45-,46-,47-,48-/m0/s1
InChIKeyGNAGJMQRXVSCEF-KVXOYYPDSA-N
XLogP9.33
TPSA129.36 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001017.33
LogP ≤ 59.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
2-morpholin-4-yl-N-[(1R)-1-naphthalen-2-ylethyl]acetamide
CID 8903869
N-(1-naphthalen-2-ylethyl)-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide
CID 46801213
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
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(1-naphthalen-2-ylethyl)acetamide
CID 120760649
2-(5-bromo-2-oxo-1-pyridinyl)-N-(1-naphthalen-2-ylethyl)acetamide
CID 17464666
2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-N-(1-naphthalen-2-ylethyl)acetamide
CID 46559978
2-(cyclopropylmethylamino)-N-(1-naphthalen-2-ylethyl)acetamide;hydrochloride
CID 119685956
3-methyl-N-(1-naphthalen-2-ylethyl)but-3-enamide
CID 145167026
2-methoxy-N-(1-naphthalen-2-ylethyl)acetamide
CID 43011314

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H](NC(=O)CN1CCN(CC(=O)N[C@@H](C)c2ccc3ccccc3c2)CCN(CC(=O)N[C@@H](C)c2ccc3ccccc3c2)CCN(CC(=O)N[C@@H](C)c2ccc3ccccc3c2)CC1)c1ccc2ccccc2c1.
What is the InChIKey of 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?
The InChIKey is GNAGJMQRXVSCEF-KVXOYYPDSA-N. The full InChI is InChI=1S/C64H72N8O4/c1-45(53-25-21-49-13-5-9-17-57(49)37-53)65-61(73)41-69-29-31-70(42-62(74)66-46(2)54-26-22-50-14-6-10-18-58(50)38-54)33-35-72(44-64(76)68-48(4)56-28-24-52-16-8-12-20-60(52)40-56)36-34-71(32-30-69)43-63(75)67-47(3)55-27-23-51-15-7-11-19-59(51)39-55/h5-28,37-40,45-48H,29-36,41-44H2,1-4H3,(H,65,73)(H,66,74)(H,67,75)(H,68,76)/t45-,46-,47-,48-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 1017.33 g/mol, XLogP of 9.33, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 102115111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).