5-O-benzyl 1-O-tert-butyl (2R)-2-[2-(2-amino-2-oxoethyl)-4,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]pentanedioate

C28H47N5O5 — CID 69189477

IUPAC5-O-benzyl 1-O-tert-butyl (2R)-2-[2-(2-amino-2-oxoethyl)-4,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]pentanedioate
SMILESCN1CCNCCN(C)CC(CC(N)=O)N([C@H](CCC(=O)OCc2ccccc2)C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C28H47N5O5/c1-28(2,3)38-27(36)24(11-12-26(35)37-21-22-9-7-6-8-10-22)33-18-17-31(4)15-13-30-14-16-32(5)20-23(33)19-25(29)34/h6-10,23-24,30H,11-21H2,1-5H3,(H2,29,34)/t23?,24-/m1/s1
InChIKeyRRCHELSRAUICHE-XMMISQBUSA-N
MW533.71 g/mol
LogP1.23
Rot. Bonds9

About 5-O-benzyl 1-O-tert-butyl (2R)-2-[2-(2-amino-2-oxoethyl)-4,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]pentanedioate

5-O-benzyl 1-O-tert-butyl (2R)-2-[2-(2-amino-2-oxoethyl)-4,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]pentanedioate (PubChem CID 69189477) has the molecular formula C28H47N5O5 and a molecular weight of 533.71 g/mol. Its IUPAC name is 5-O-benzyl 1-O-tert-butyl (2R)-2-[2-(2-amino-2-oxoethyl)-4,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]pentanedioate.

Molecular Properties

Compound Name5-O-benzyl 1-O-tert-butyl (2R)-2-[2-(2-amino-2-oxoethyl)-4,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]pentanedioate
PubChem CID69189477
Molecular FormulaC28H47N5O5
Molecular Weight533.71 g/mol
Exact Mass533.36
IUPAC Name5-O-benzyl 1-O-tert-butyl (2R)-2-[2-(2-amino-2-oxoethyl)-4,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]pentanedioate
SMILESCN1CCNCCN(C)CC(CC(N)=O)N([C@H](CCC(=O)OCc2ccccc2)C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C28H47N5O5/c1-28(2,3)38-27(36)24(11-12-26(35)37-21-22-9-7-6-8-10-22)33-18-17-31(4)15-13-30-14-16-32(5)20-23(33)19-25(29)34/h6-10,23-24,30H,11-21H2,1-5H3,(H2,29,34)/t23?,24-/m1/s1
InChIKeyRRCHELSRAUICHE-XMMISQBUSA-N
XLogP1.23
TPSA117.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.71
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 5-O-benzyl 1-O-tert-butyl (2R)-2-[2-(2-amino-2-oxoethyl)-4,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]pentanedioate with MolForge

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Related Compounds

5-O-benzyl 1-O-tert-butyl (2S)-2-aminopentanedioate
CID 7022309
5-O-benzyl 1-O-tert-butyl 2-[4-[[6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]pentanedioate
CID 159262407
5-O-benzyl 1-O-tert-butyl 2-(methylamino)pentanedioate
CID 18472196
benzyl 5-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 3785894
8-O-benzyl 1-O-tert-butyl (2S)-2-aminooctanedioate
CID 163596511
1-O-tert-butyl 5-O-methyl 2-(1,4,7,10-tetrazacyclododec-1-yl)pentanedioate
CID 162500907
tert-butyl (3R)-3-(2-oxo-2-phenylmethoxyethyl)pyrrolidine-1-carboxylate
CID 58120124
benzyl N-(piperidin-4-ylmethyl)carbamate;tert-butyl 2-[4-(phenylmethoxycarbonylaminomethyl)piperidin-1-yl]acetate;methane
CID 159207468
1-O-tert-butyl 5-O-methyl (2R)-2-(phenylmethoxycarbonylamino)pentanedioate
CID 10594076
5-O-benzyl 1-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 11792241
benzyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate
CID 59029639
2-O-benzyl 1-O-tert-butyl (2S)-piperazine-1,2-dicarboxylate
CID 67807458

Frequently Asked Questions

What is the IUPAC name of 5-O-benzyl 1-O-tert-butyl (2R)-2-[2-(2-amino-2-oxoethyl)-4,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]pentanedioate?
The IUPAC name of 5-O-benzyl 1-O-tert-butyl (2R)-2-[2-(2-amino-2-oxoethyl)-4,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]pentanedioate (CID 69189477) is 5-O-benzyl 1-O-tert-butyl (2R)-2-[2-(2-amino-2-oxoethyl)-4,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]pentanedioate.
What is the SMILES notation for 5-O-benzyl 1-O-tert-butyl (2R)-2-[2-(2-amino-2-oxoethyl)-4,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]pentanedioate?
The canonical SMILES for 5-O-benzyl 1-O-tert-butyl (2R)-2-[2-(2-amino-2-oxoethyl)-4,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]pentanedioate is CN1CCNCCN(C)CC(CC(N)=O)N([C@H](CCC(=O)OCc2ccccc2)C(=O)OC(C)(C)C)CC1.
What is the InChIKey of 5-O-benzyl 1-O-tert-butyl (2R)-2-[2-(2-amino-2-oxoethyl)-4,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]pentanedioate?
The InChIKey is RRCHELSRAUICHE-XMMISQBUSA-N. The full InChI is InChI=1S/C28H47N5O5/c1-28(2,3)38-27(36)24(11-12-26(35)37-21-22-9-7-6-8-10-22)33-18-17-31(4)15-13-30-14-16-32(5)20-23(33)19-25(29)34/h6-10,23-24,30H,11-21H2,1-5H3,(H2,29,34)/t23?,24-/m1/s1.
What are the key properties of 5-O-benzyl 1-O-tert-butyl (2R)-2-[2-(2-amino-2-oxoethyl)-4,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]pentanedioate?
5-O-benzyl 1-O-tert-butyl (2R)-2-[2-(2-amino-2-oxoethyl)-4,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]pentanedioate has a molecular weight of 533.71 g/mol, XLogP of 1.23, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-benzyl 1-O-tert-butyl (2R)-2-[2-(2-amino-2-oxoethyl)-4,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]pentanedioate is sourced from PubChem (CID 69189477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).