tert-butyl N-[(2S)-1-[(1S,2S,5R)-2-[[(3S)-1-amino-1,2-dioxonon-8-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-oxooct-7-en-2-yl]carbamate

C30H48N4O6 — CID 44580833

IUPACtert-butyl N-[(2S)-1-[(1S,2S,5R)-2-[[(3S)-1-amino-1,2-dioxonon-8-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-oxooct-7-en-2-yl]carbamate
SMILESC=CCCCC[C@H](NC(=O)[C@@H]1[C@H]2[C@@H](CN1C(=O)[C@H](CCCCC=C)NC(=O)OC(C)(C)C)C2(C)C)C(=O)C(N)=O
InChIInChI=1S/C30H48N4O6/c1-8-10-12-14-16-20(24(35)25(31)36)32-26(37)23-22-19(30(22,6)7)18-34(23)27(38)21(17-15-13-11-9-2)33-28(39)40-29(3,4)5/h8-9,19-23H,1-2,10-18H2,3-7H3,(H2,31,36)(H,32,37)(H,33,39)/t19-,20+,21+,22-,23+/m1/s1
InChIKeyOFBFPNVYRBBLFL-YSFPZDHXSA-N
MW560.74 g/mol
LogP3.39
Rot. Bonds16

About tert-butyl N-[(2S)-1-[(1S,2S,5R)-2-[[(3S)-1-amino-1,2-dioxonon-8-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-oxooct-7-en-2-yl]carbamate

tert-butyl N-[(2S)-1-[(1S,2S,5R)-2-[[(3S)-1-amino-1,2-dioxonon-8-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-oxooct-7-en-2-yl]carbamate (PubChem CID 44580833) has the molecular formula C30H48N4O6 and a molecular weight of 560.74 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(1S,2S,5R)-2-[[(3S)-1-amino-1,2-dioxonon-8-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-oxooct-7-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[(1S,2S,5R)-2-[[(3S)-1-amino-1,2-dioxonon-8-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-oxooct-7-en-2-yl]carbamate
PubChem CID44580833
Molecular FormulaC30H48N4O6
Molecular Weight560.74 g/mol
Exact Mass560.36
IUPAC Nametert-butyl N-[(2S)-1-[(1S,2S,5R)-2-[[(3S)-1-amino-1,2-dioxonon-8-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-oxooct-7-en-2-yl]carbamate
SMILESC=CCCCC[C@H](NC(=O)[C@@H]1[C@H]2[C@@H](CN1C(=O)[C@H](CCCCC=C)NC(=O)OC(C)(C)C)C2(C)C)C(=O)C(N)=O
InChIInChI=1S/C30H48N4O6/c1-8-10-12-14-16-20(24(35)25(31)36)32-26(37)23-22-19(30(22,6)7)18-34(23)27(38)21(17-15-13-11-9-2)33-28(39)40-29(3,4)5/h8-9,19-23H,1-2,10-18H2,3-7H3,(H2,31,36)(H,32,37)(H,33,39)/t19-,20+,21+,22-,23+/m1/s1
InChIKeyOFBFPNVYRBBLFL-YSFPZDHXSA-N
XLogP3.39
TPSA147.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.74
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(1S,2S,5R)-2-[[(3S)-1-amino-1,2-dioxonon-8-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-oxooct-7-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[(1S,2S,5R)-2-[[(3S)-1-amino-1,2-dioxonon-8-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-oxooct-7-en-2-yl]carbamate (CID 44580833) is tert-butyl N-[(2S)-1-[(1S,2S,5R)-2-[[(3S)-1-amino-1,2-dioxonon-8-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-oxooct-7-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[(1S,2S,5R)-2-[[(3S)-1-amino-1,2-dioxonon-8-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-oxooct-7-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[(1S,2S,5R)-2-[[(3S)-1-amino-1,2-dioxonon-8-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-oxooct-7-en-2-yl]carbamate is C=CCCCC[C@H](NC(=O)[C@@H]1[C@H]2[C@@H](CN1C(=O)[C@H](CCCCC=C)NC(=O)OC(C)(C)C)C2(C)C)C(=O)C(N)=O.
What is the InChIKey of tert-butyl N-[(2S)-1-[(1S,2S,5R)-2-[[(3S)-1-amino-1,2-dioxonon-8-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-oxooct-7-en-2-yl]carbamate?
The InChIKey is OFBFPNVYRBBLFL-YSFPZDHXSA-N. The full InChI is InChI=1S/C30H48N4O6/c1-8-10-12-14-16-20(24(35)25(31)36)32-26(37)23-22-19(30(22,6)7)18-34(23)27(38)21(17-15-13-11-9-2)33-28(39)40-29(3,4)5/h8-9,19-23H,1-2,10-18H2,3-7H3,(H2,31,36)(H,32,37)(H,33,39)/t19-,20+,21+,22-,23+/m1/s1.
What are the key properties of tert-butyl N-[(2S)-1-[(1S,2S,5R)-2-[[(3S)-1-amino-1,2-dioxonon-8-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-oxooct-7-en-2-yl]carbamate?
tert-butyl N-[(2S)-1-[(1S,2S,5R)-2-[[(3S)-1-amino-1,2-dioxonon-8-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-oxooct-7-en-2-yl]carbamate has a molecular weight of 560.74 g/mol, XLogP of 3.39, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[(1S,2S,5R)-2-[[(3S)-1-amino-1,2-dioxonon-8-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-oxooct-7-en-2-yl]carbamate is sourced from PubChem (CID 44580833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).