tert-butyl N-[(2S)-1-[(3S)-3-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxoheptan-3-yl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C37H56N6O8 — CID 23644916

IUPACtert-butyl N-[(2S)-1-[(3S)-3-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxoheptan-3-yl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCCCCC(NC(=O)[C@@H]1C2CCC(C2)N1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1
InChIInChI=1S/C37H56N6O8/c1-10-11-17-25(29(45)32(47)38-21-26(44)40-27(33(48)42(8)9)22-15-13-12-14-16-22)39-31(46)28-23-18-19-24(20-23)43(28)34(49)30(36(2,3)4)41-35(50)51-37(5,6)7/h12-16,23-25,27-28,30H,10-11,17-21H2,1-9H3,(H,38,47)(H,39,46)(H,40,44)(H,41,50)/t23?,24?,25?,27-,28-,30+/m0/s1
InChIKeyYFYHDVOVFZQTQE-UKRMLWEFSA-N
MW712.89 g/mol
LogP2.61
Rot. Bonds14

About tert-butyl N-[(2S)-1-[(3S)-3-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxoheptan-3-yl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(3S)-3-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxoheptan-3-yl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 23644916) has the molecular formula C37H56N6O8 and a molecular weight of 712.89 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(3S)-3-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxoheptan-3-yl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[(3S)-3-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxoheptan-3-yl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
PubChem CID23644916
Molecular FormulaC37H56N6O8
Molecular Weight712.89 g/mol
Exact Mass712.42
IUPAC Nametert-butyl N-[(2S)-1-[(3S)-3-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxoheptan-3-yl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCCCCC(NC(=O)[C@@H]1C2CCC(C2)N1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1
InChIInChI=1S/C37H56N6O8/c1-10-11-17-25(29(45)32(47)38-21-26(44)40-27(33(48)42(8)9)22-15-13-12-14-16-22)39-31(46)28-23-18-19-24(20-23)43(28)34(49)30(36(2,3)4)41-35(50)51-37(5,6)7/h12-16,23-25,27-28,30H,10-11,17-21H2,1-9H3,(H,38,47)(H,39,46)(H,40,44)(H,41,50)/t23?,24?,25?,27-,28-,30+/m0/s1
InChIKeyYFYHDVOVFZQTQE-UKRMLWEFSA-N
XLogP2.61
TPSA183.32 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500712.89
LogP ≤ 52.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze tert-butyl N-[(2S)-1-[(3S)-3-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxoheptan-3-yl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(3S)-3-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxoheptan-3-yl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[(3S)-3-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxoheptan-3-yl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 23644916) is tert-butyl N-[(2S)-1-[(3S)-3-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxoheptan-3-yl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[(3S)-3-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxoheptan-3-yl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[(3S)-3-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxoheptan-3-yl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is CCCCC(NC(=O)[C@@H]1C2CCC(C2)N1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1.
What is the InChIKey of tert-butyl N-[(2S)-1-[(3S)-3-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxoheptan-3-yl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The InChIKey is YFYHDVOVFZQTQE-UKRMLWEFSA-N. The full InChI is InChI=1S/C37H56N6O8/c1-10-11-17-25(29(45)32(47)38-21-26(44)40-27(33(48)42(8)9)22-15-13-12-14-16-22)39-31(46)28-23-18-19-24(20-23)43(28)34(49)30(36(2,3)4)41-35(50)51-37(5,6)7/h12-16,23-25,27-28,30H,10-11,17-21H2,1-9H3,(H,38,47)(H,39,46)(H,40,44)(H,41,50)/t23?,24?,25?,27-,28-,30+/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[(3S)-3-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxoheptan-3-yl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[(3S)-3-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxoheptan-3-yl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 712.89 g/mol, XLogP of 2.61, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[(3S)-3-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxoheptan-3-yl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 23644916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).